2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one

C32H33FN5O7P — CID 136694667

About 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136694667) has the molecular formula C32H33FN5O7P and a molecular weight of 649.62 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136694667
• Molecular Formula: C32H33FN5O7P
• Molecular Weight: 649.62 g/mol
• Exact Mass: 649.21
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(C)(=O)F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H33FN5O7P/c1-41-23-13-9-21(10-14-23)32(20-7-5-4-6-8-20,22-11-15-24(42-2)16-12-22)43-18-26-25(45-46(3,33)40)17-27(44-26)38-19-35-28-29(38)36-31(34)37-30(28)39/h4-16,19,25-27H,17-18H2,1-3H3,(H3,34,36,37,39)/t25-,26+,27+,46?/m0/s1
• InChIKey: UPRVUIDKYSGRQD-RFNVZJSWSA-N
• XLogP: 5.19
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one (CID 136694667) is 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(C)(=O)F)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is UPRVUIDKYSGRQD-RFNVZJSWSA-N. The full InChI is InChI=1S/C32H33FN5O7P/c1-41-23-13-9-21(10-14-23)32(20-7-5-4-6-8-20,22-11-15-24(42-2)16-12-22)43-18-26-25(45-46(3,33)40)17-27(44-26)38-19-35-28-29(38)36-31(34)37-30(28)39/h4-16,19,25-27H,17-18H2,1-3H3,(H3,34,36,37,39)/t25-,26+,27+,46?/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 649.62 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).