| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 16 | Yes |
Popular Name: STAVUDINE STAVUDINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 112-76-5 , 134624-73-0 , 3056-17-5 , 84414-90-4 , [112-76-5] , [3056-17-5]
1-(2,3-dideoxy-a-D-glycero-pent-2-enofuranosyl)thymine
1-(2,3-Dideoxy-beta-D-glycero-2-pentenofuranosyl)thymine
1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine
1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine; 3'-Deoxy-2'-thymidinene; STV
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
2',3' Didehydro 3' deoxythymidine
2',3'-Anhydrothymidine; CPD000058350; SAM001246729; stavudine
2',3'-Didehydro-2',3'-dideoxythmidine
2',3'-Didehydro-3'-deoxythimidine
2',3'-Didehydro-3'-deoxythimidine; 3056-17-5; C07312; Sanilvudine; Stavudine; d4T
2',3'-Didehydro-3'-deoxythymidine
2',3'-DIDEHYDRO-3'-DEOXYTHYMIDINE (DDI)
2,3-Didehydro-3-deoxythymidine
2กไ,3กไ-Didehydro-3กไ-deoxythymidine
3'- Azido-3'-deoxythymidine & Granulocyte-macrophage colony-stimulating factor
3'-Deoxy-2',3'-didehydrothymidine
3'-Deoxy-2',3'-didehydrothymidine, 98%
3056-17-5; D00445; Sanilvudine (JAN); Stavudine (USAN/INN); Zerit (TN)
BMY-27857, Sanilvudine, NSC 163661
Bristol-Myers Brand of Stavudine
Bristol-Myers Squibb Brand of Stavudine
CPD000058350; SAM001246729; STAVUDINE
CPD000673569; SAM002589948; STAVUDINE
estavudina; stavudine; stavudinum
LAMIVUDINE; LAMIVUDINE; STAVUDINE; LS-187991; STAVUDINE
LAMIVUDINE; LS-188039; STAVUDINE; STAVUDINE/LAMIVUDINE
Thymidine, 2',3'-didehydro-, 3'-deoxy-
Thymidine, 2',3'-didehydro-3'-deoxy-
Thymine, 1-(2,3-dideoxy-beta-D-glycero-pent-2-enofuranosyl)- (7CI,8CI)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.54 | -0.44 | -16.04 | 2 | 6 | 0 | 84 | 224.216 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.05e+01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Matrix Scientific |
| Purity | 98.5% | APIChem |
| Therapy | antiviral | SMDC Pharmakon |
| H phrase | H341: Suspected of causing genetic defects; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Indications | HIV | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Warnings | Irritant/Refrigerate | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : S-1314; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP1625s | NIH Clinical Collection via PubChem |
| P phrase | P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P304 + P340: IF INHALED: Remove to fresh air | Acros Organics |
| UniProt Database Links | POL_HV190; POL_HV192; POL_HV193; POL_HV196; POL_HV197; POL_HV19N; POL_HV1A2; POL_HV1AN; POL_HV1B1; POL_HV1B5; POL_HV1B9; POL_HV1BR; POL_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; POL_HV1MV; POL_HV1N5; PO | ChEBI |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin.; R68: Possible risks of irreversible effects. | Acros Organics |
| Target | Reverse Transcriptase | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: S-1314; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP1625s | NIH Clinical Collection via PubChem |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102020-1-O | Porcine Endogenous Retrovirus (cluster #1 Of 1), Other | Other | 7800 | 0.45 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 651 | 0.54 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 940 | 0.53 | Functional ≤ 10μM |
| Z50612-1-O | Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other | Other | 2500 | 0.49 | Functional ≤ 10μM |
| Z50658-1-O | Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other | Other | 790 | 0.53 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 770 | 0.53 | Functional ≤ 10μM |
| Z80052-1-O | C8166 (Leukemic T-cells) (cluster #1 Of 3), Other | Other | 80 | 0.62 | Functional ≤ 10μM |
| Z80071-1-O | CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other | Other | 800 | 0.53 | Functional ≤ 10μM |
| Z80073-1-O | CEM-c113 (cluster #1 Of 1), Other | Other | 80 | 0.62 | Functional ≤ 10μM |
| Z80076-1-O | CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other | Other | 59 | 0.63 | Functional ≤ 10μM |
| Z80077-1-O | CEM-TK(-) (cluster #1 Of 1), Other | Other | 10000 | 0.44 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 2000 | 0.50 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 710 | 0.54 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 770 | 0.53 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 90 | 0.62 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 270 | 0.57 | Functional ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 500 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 450 | 0.56 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 450 | 0.56 | Binding ≤ 10μM |
| Z80052 | Z80052 | C8166 (Leukemic T-cells) | 80 | 0.62 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 160 | 0.59 | Functional ≤ 10μM |
| Z80071 | Z80071 | CEM-0 (T-cell Leukemia) | 1200 | 0.52 | Functional ≤ 10μM |
| Z80073 | Z80073 | CEM-c113 | 10000 | 0.44 | Functional ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 59 | 0.63 | Functional ≤ 10μM |
| Z80077 | Z80077 | CEM-TK(-) | 10000 | 0.44 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 770 | 0.53 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 2000 | 0.50 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 100 | 0.61 | Functional ≤ 10μM |
| Z50612 | Z50612 | Moloney Murine Sarcoma Virus | 2500 | 0.49 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 1800 | 0.50 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 18 | 0.68 | Functional ≤ 10μM |
| Z102020 | Z102020 | Porcine Endogenous Retrovirus | 7800 | 0.45 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.