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

C32H32FN5O5 — CID 174114286

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

9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 174114286) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 174114286
• Molecular Formula: C32H32FN5O5
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.24
• IUPAC Name: 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)[C@@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H32FN5O5/c1-20-25(33)29(43-31(20,17-39)18-40)38-19-34-26-27(38)35-30(36-28(26)41)37-32(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(42-2)16-14-23/h3-16,19-20,25,29,39-40H,17-18H2,1-2H3,(H2,35,36,37,41)/t20-,25-,29+/m0/s1
• InChIKey: PUCTYQSEYIIPKF-INOZPUMWSA-N
• XLogP: 3.76
• TPSA: 134.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
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)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 174114286) is 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

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

The canonical SMILES for 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)[C@@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is PUCTYQSEYIIPKF-INOZPUMWSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-20-25(33)29(43-31(20,17-39)18-40)38-19-34-26-27(38)35-30(36-28(26)41)37-32(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(42-2)16-14-23/h3-16,19-20,25,29,39-40H,17-18H2,1-2H3,(H2,35,36,37,41)/t20-,25-,29+/m0/s1.

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

9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 585.64 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 174114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).