UCSF

ZINC00025672

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: Thymidine Thymidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13010-45-2 , 157049-40-6 , 50-89-5 , 50809-32-0 , [50809-32-0]

Other Names:

"Thymidine, 99%"

1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione; 2'-Deoxy-5-methyl-Urid

1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;2'-Deoxy-5-methyl-Uridine

1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione; 2'-Deoxythymidine; 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-; 5-Methyl-2'-deoxyuridine; 5-Methyldeoxyuridine; 5-Methyldeoxyurindine; AI3-5

1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; 2'-deoxy-5-methyluridine; 2'-deoxythymidine; 5-methyl-2'-deoxyuridine; T; dThd; thymidine

1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; 2-deoxythymidine; 2-Desoxy-thymidine; 2'-deoxy-5-methyl-Uridine; 2'-deoxy-5-methyluridine; 2'-Deoxythymidine; 2'-thymidine; 5-Methyl-2'-deoxyuridine; 5-Methyldeoxyuridine; 5-Me

2'-Deoxythymidine

50-89-5; C00214; Deoxythymidine; Thymidine

alpha-tritiated thymidine

BRD-K28309349-001-02-4

CHEBI:19273; CHEBI:45834; CHEBI:45917; CHEBI:45918; CHEBI:45782; CHEBI:15244; CHEBI:9579

HYDROXYHYDROXYMETHYLTETRAHYDROFURANYLMETHYLPYRIMIDINEDION

MFCD00006537

MFCD00079596

OR-4189

Thymidine [50-89-5]; (2'-Deoxythymidine)

Thymidine, 99%

Thymidine, 99+%

Thymidine, methyl-13C

Thymidine, [2-14c]-

Thymidine-methyl-T; Tritiated methyl thymidine; thymidine-Methyl-t

THYMIDINE; [50-89-5]

Thyroid

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) -1.43 -3.77 -16.41 3 7 0 105 242.231 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 186 TCI
M.P 186-188 °C Indofine
MP 186-188° Oakwood Chemical
Melting_Point 186-190? Alfa-Aesar
Melting_Point 186-190° Alfa-Aesar
Mp [°C] 187 - 189 Acros Organics
UniProt Database Links 438L_IIV6; AMNLS_HUMAN; CUBN_HUMAN; DAK_DICDI; DUT_ACAM1; DUT_ACIAD; DUT_ACIB3; DUT_ACIB5; DUT_ACIBC; DUT_ACIBS; DUT_ACIBT; DUT_ACIBY; DUT_ACICJ; DUT_ACTP2; DUT_ACTP7; DUT_ACTPJ; DUT_ACTSZ; DUT_ADEG1; DUT_ADEG8; DUT_AERHH; DUT_AERPE; DUT_AERS4; DUT_AGRRK ChEBI
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP0122151A2; US4783402 IBM Patent Data
PUBCHEM_PATENT_ID EP0648220A1; US5721350; WO1993025566A1 IBM Patent Data
Patent Database Links EP1110552; EP1526184; EP1568779; EP1605055; EP1609462; EP1611885; EP1637608; EP1652925; EP1698348; EP1700603; EP1705244; EP1714970; EP1760153; EP1762614; EP1780268; EP1788086; EP1792983; EP1800675; EP1832604; EP1837034; EP1840209; EP1842909; EP1860190; EP ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H341: Suspected of causing genetic defects Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P281: Use personal protective equipment as required Acros Organics
P phrase P281: Use personal protective equipment as required; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin.; R68: Possible risks of irreversible effects. Acros Organics
Reactome Database Links REACT_1054; REACT_1172; REACT_1236; REACT_1268; REACT_1389; REACT_1504; REACT_1691; REACT_2153; REACT_22212; REACT_22395; REACT_358; REACT_437; REACT_714; REACT_806; REACT_958; REACT_966; REACT_982 ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
KITH-1-E Thymidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.47 Functional ≤ 10μM
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 4100 0.44 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1000 0.49 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 300 0.54 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITH_HHV1S P06479 Thymidine Kinase, Hhv1s 1000 0.49 Binding ≤ 1μM
KITH_HUMAN P04183 Thymidine Kinase, Cytosolic, Human 16 0.64 Binding ≤ 1μM
KITH_HHV1S P06479 Thymidine Kinase, Hhv1s 1000 0.49 Binding ≤ 10μM
A3RLP8_CHV1 A3RLP8 Thymidine Kinase, Chv1 4100 0.44 Binding ≤ 10μM
KITH_HUMAN P04183 Thymidine Kinase, Cytosolic, Human 16 0.64 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 300 0.54 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.1 0.82 Functional ≤ 10μM
KITH_HUMAN P04183 Thymidine Kinase, Cytosolic, Human 1800 0.47 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 0.3 0.78 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Pyrimidine catabolism
Pyrimidine salvage reactions
Transport of nucleosides and free purine and pyrimidine bases across the plasma

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine salvage reactions

Analogs ( Draw Identity 99% 90% 80% 70% )