[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C21H32FN5O14P2S — CID 167120979

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 167120979) has the molecular formula C21H32FN5O14P2S and a molecular weight of 691.52 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 167120979
• Molecular Formula: C21H32FN5O14P2S
• Molecular Weight: 691.52 g/mol
• Exact Mass: 691.11
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C[C@]1(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(C2CC2)[C@@H]1O
• InChI: InChI=1S/C21H32FN5O14P2S/c1-20(18(32)21(33,8-2-3-8)19(39-20)27-7-26-10-15(23)24-6-25-16(10)27)5-37-43(36,44)41-42(34,35)40-17-13(31)11(29)12(30)14(38-17)9(22)4-28/h6-9,11-14,17-19,28-33H,2-5H2,1H3,(H,34,35)(H,36,44)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,43?/m0/s1
• InChIKey: AWWVKDNYBHGZMM-OECGZFMASA-N
• XLogP: -2.30
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.52
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 167120979) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C[C@]1(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(C2CC2)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is AWWVKDNYBHGZMM-OECGZFMASA-N. The full InChI is InChI=1S/C21H32FN5O14P2S/c1-20(18(32)21(33,8-2-3-8)19(39-20)27-7-26-10-15(23)24-6-25-16(10)27)5-37-43(36,44)41-42(34,35)40-17-13(31)11(29)12(30)14(38-17)9(22)4-28/h6-9,11-14,17-19,28-33H,2-5H2,1H3,(H,34,35)(H,36,44)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,43?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 691.52 g/mol, XLogP of -2.30, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).