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

C21H26FN10O9PS — CID 148623450

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

2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 148623450) has the molecular formula C21H26FN10O9PS and a molecular weight of 644.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 148623450
• Molecular Formula: C21H26FN10O9PS
• Molecular Weight: 644.54 g/mol
• Exact Mass: 644.13
• IUPAC Name: 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2OP(O)(=S)OC[C@H]2O[C@](CF)(n3cnc4c(N)ncnc43)CC2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26FN10O9PS/c22-4-21(32-7-28-11-15(23)25-5-26-16(11)32)1-8(34)10(40-21)3-38-42(37,43)41-14-13(35)9(2-33)39-19(14)31-6-27-12-17(31)29-20(24)30-18(12)36/h5-10,13-14,19,33-35H,1-4H2,(H,37,43)(H2,23,25,26)(H3,24,29,30,36)/t8?,9-,10-,13?,14?,19-,21-,42?/m1/s1
• InChIKey: NGSQKKMQGREUKQ-HKFTYHBNSA-N
• XLogP: -2.23
• TPSA: 277.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
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 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 148623450) is 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2OP(O)(=S)OC[C@H]2O[C@](CF)(n3cnc4c(N)ncnc43)CC2O)c(=O)[nH]1.

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

The InChIKey is NGSQKKMQGREUKQ-HKFTYHBNSA-N. The full InChI is InChI=1S/C21H26FN10O9PS/c22-4-21(32-7-28-11-15(23)25-5-26-16(11)32)1-8(34)10(40-21)3-38-42(37,43)41-14-13(35)9(2-33)39-19(14)31-6-27-12-17(31)29-20(24)30-18(12)36/h5-10,13-14,19,33-35H,1-4H2,(H,37,43)(H2,23,25,26)(H3,24,29,30,36)/t8?,9-,10-,13?,14?,19-,21-,42?/m1/s1.

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

2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 644.54 g/mol, XLogP of -2.23, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 148623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).