| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 7th, 2009 | 20 | No |
Popular Name: 9-[(S)-3-Hydroxy-2-(phosphonomethoxy)propyl]adenine 9-[(S)-3-Hydroxy-2-(phosphonomet…
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CAS Number: 92999-29-6
(S)-(3-(6-amino-9H-purin-9-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid
9-(3-hydroxy-2-phosphonylmethoxypropyl)adenine, 14C-labeled, (S)-isomer; C9H14N5O5P; LS-172168
| 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) | -1.63 | -1.53 | -55.96 | 4 | 10 | -1 | 159 | 302.207 | 6 | ↓ |
| Mid Mid (pH 6-8) | -1.63 | -0.38 | -140.45 | 3 | 10 | -2 | 162 | 301.199 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z101697-1-O | Camelpox Virus (cluster #1 Of 1), Other | Other | 500 | 0.44 | Functional ≤ 10μM |
| Z102131-1-O | Vaccinia Virus Copenhagen (cluster #1 Of 1), Other | Other | 2700 | 0.39 | Functional ≤ 10μM |
| Z102132-1-O | Vaccinia Virus WR (cluster #1 Of 1), Other | Other | 6500 | 0.36 | Functional ≤ 10μM |
| Z50517-1-O | Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other | Other | 80 | 0.50 | Functional ≤ 10μM |
| Z50530-1-O | Human Herpesvirus 5 (cluster #1 Of 5), Other | Other | 820 | 0.43 | Functional ≤ 10μM |
| Z50599-1-O | Cowpox Virus (cluster #1 Of 1), Other | Other | 4000 | 0.38 | Functional ≤ 10μM |
| Z50599-1-O | Cowpox Virus (cluster #1 Of 1), Other | Other | 5000 | 0.37 | Functional ≤ 10μM |
| Z50600-1-O | Vaccinia Virus (cluster #1 Of 2), Other | Other | 2700 | 0.39 | Functional ≤ 10μM |
| Z50600-1-O | Vaccinia Virus (cluster #1 Of 2), Other | Other | 3500 | 0.38 | Functional ≤ 10μM |
| Z50604-1-O | Murid Herpesvirus 1 (cluster #1 Of 1), Other | Other | 160 | 0.48 | Functional ≤ 10μM |
| Z50606-1-O | Hepatitis B Virus (cluster #1 Of 3), Other | Other | 1200 | 0.41 | Functional ≤ 10μM |
| Z50624-1-O | Human Adenovirus Type 2 (cluster #1 Of 1), Other | Other | 630 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z101697 | Z101697 | Camelpox Virus | 1000 | 0.42 | Functional ≤ 10μM |
| Z50599 | Z50599 | Cowpox Virus | 4000 | 0.38 | Functional ≤ 10μM |
| Z50606 | Z50606 | Hepatitis B Virus | 1200 | 0.41 | Functional ≤ 10μM |
| Z50624 | Z50624 | Human Adenovirus Type 2 | 630 | 0.43 | Functional ≤ 10μM |
| Z50530 | Z50530 | Human Herpesvirus 5 | 200 | 0.47 | Functional ≤ 10μM |
| Z50517 | Z50517 | Human Herpesvirus 5 Strain AD169 | 120 | 0.48 | Functional ≤ 10μM |
| Z50604 | Z50604 | Murid Herpesvirus 1 | 160 | 0.48 | Functional ≤ 10μM |
| Z50600 | Z50600 | Vaccinia Virus | 2700 | 0.39 | Functional ≤ 10μM |
| Z102131 | Z102131 | Vaccinia Virus Copenhagen | 2700 | 0.39 | Functional ≤ 10μM |
| Z102132 | Z102132 | Vaccinia Virus WR | 6500 | 0.36 | Functional ≤ 10μM |
