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

C21H26FN10O7PS — CID 137123254

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

2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137123254) has the molecular formula C21H26FN10O7PS and a molecular weight of 612.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137123254
• Molecular Formula: C21H26FN10O7PS
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.14
• IUPAC Name: 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CCO)[C@@H](F)[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26FN10O7PS/c22-12-9(1-2-33)39-20(32-7-28-14-18(32)29-21(24)30-19(14)35)15(12)40(36,41)37-4-10-8(34)3-11(38-10)31-6-27-13-16(23)25-5-26-17(13)31/h5-12,15,20,33-34H,1-4H2,(H,36,41)(H2,23,25,26)(H3,24,29,30,35)/t8-,9+,10+,11+,12+,15+,20+,40?/m0/s1
• InChIKey: FGTZOXFPXHCFKQ-YDECDMNRSA-N
• XLogP: -0.92
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one (CID 137123254) is 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CCO)[C@@H](F)[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)c(=O)[nH]1.

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

The InChIKey is FGTZOXFPXHCFKQ-YDECDMNRSA-N. The full InChI is InChI=1S/C21H26FN10O7PS/c22-12-9(1-2-33)39-20(32-7-28-14-18(32)29-21(24)30-19(14)35)15(12)40(36,41)37-4-10-8(34)3-11(38-10)31-6-27-13-16(23)25-5-26-17(13)31/h5-12,15,20,33-34H,1-4H2,(H,36,41)(H2,23,25,26)(H3,24,29,30,35)/t8-,9+,10+,11+,12+,15+,20+,40?/m0/s1.

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

2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 612.54 g/mol, XLogP of -0.92, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(2-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).