9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one

C31H32FN5O5 — CID 123421532

About 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one

9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one (PubChem CID 123421532) has the molecular formula C31H32FN5O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one
• PubChem CID: 123421532
• Molecular Formula: C31H32FN5O5
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.24
• IUPAC Name: 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one
• SMILES: COc1ccc(C(NC2NC(=O)c3ncn([C@@H]4O[C@H](CO)[C@@H](F)[C@@]4(C)O)c3N2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H32FN5O5/c1-30(40)25(32)23(17-38)42-28(30)37-18-33-24-26(37)34-29(35-27(24)39)36-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(41-2)16-14-21/h3-16,18,23,25,28-29,34,36,38,40H,17H2,1-2H3,(H,35,39)/t23-,25-,28-,29?,30-/m1/s1
• InChIKey: KSRXPOBYHQPRQU-KOSLNCISSA-N
• XLogP: 2.89
• TPSA: 129.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one?

The IUPAC name of 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one (CID 123421532) is 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one?

The canonical SMILES for 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one is COc1ccc(C(NC2NC(=O)c3ncn([C@@H]4O[C@H](CO)[C@@H](F)[C@@]4(C)O)c3N2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one?

The InChIKey is KSRXPOBYHQPRQU-KOSLNCISSA-N. The full InChI is InChI=1S/C31H32FN5O5/c1-30(40)25(32)23(17-38)42-28(30)37-18-33-24-26(37)34-29(35-27(24)39)36-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(41-2)16-14-21/h3-16,18,23,25,28-29,34,36,38,40H,17H2,1-2H3,(H,35,39)/t23-,25-,28-,29?,30-/m1/s1.

What are the key properties of 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one?

9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one has a molecular weight of 573.63 g/mol, XLogP of 2.89, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2,3-dihydro-1H-purin-6-one is sourced from PubChem (CID 123421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).