2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

C20H23F2N10O8PS — CID 166965059

About 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (PubChem CID 166965059) has the molecular formula C20H23F2N10O8PS and a molecular weight of 632.50 g/mol. Its IUPAC name is 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• PubChem CID: 166965059
• Molecular Formula: C20H23F2N10O8PS
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.11
• IUPAC Name: 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2(OP(O)(=S)OC[C@H]3OCC(F)(n4cnc5c(N)ncnc54)[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C20H23F2N10O8PS/c21-12-8(1-33)38-4-20(12,32-7-28-11-16(32)29-18(24)30-17(11)35)40-41(36,42)39-2-9-13(34)19(22,3-37-9)31-6-27-10-14(23)25-5-26-15(10)31/h5-9,12-13,33-34H,1-4H2,(H,36,42)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12-,13-,19?,20?,41?/m1/s1
• InChIKey: KSDQTHABXJPJGG-NJMVCYHKSA-N
• XLogP: -1.86
• TPSA: 256.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (CID 166965059) is 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2(OP(O)(=S)OC[C@H]3OCC(F)(n4cnc5c(N)ncnc54)[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The InChIKey is KSDQTHABXJPJGG-NJMVCYHKSA-N. The full InChI is InChI=1S/C20H23F2N10O8PS/c21-12-8(1-33)38-4-20(12,32-7-28-11-16(32)29-18(24)30-17(11)35)40-41(36,42)39-2-9-13(34)19(22,3-37-9)31-6-27-10-14(23)25-5-26-15(10)31/h5-9,12-13,33-34H,1-4H2,(H,36,42)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12-,13-,19?,20?,41?/m1/s1.

What are the key properties of 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one has a molecular weight of 632.50 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(4R,5R)-3-[[(2R,3R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 166965059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).