[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

C18H23N6O7P — CID 118550453

About [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 118550453) has the molecular formula C18H23N6O7P and a molecular weight of 466.39 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• PubChem CID: 118550453
• Molecular Formula: C18H23N6O7P
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.14
• IUPAC Name: [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2ccccc2)C(O)[C@H]1O
• InChI: InChI=1S/C18H23N6O7P/c1-29-16-12-15(22-18(19)23-16)24(9-20-12)17-14(26)13(25)11(31-17)8-30-32(27,28)21-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H2,19,22,23)(H2,21,27,28)/t11-,13?,14-,17-/m1/s1
• InChIKey: BJYRSWBVHVHZHO-OPJKZUAWSA-N
• XLogP: -0.06
• TPSA: 187.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The IUPAC name of [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 118550453) is [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

What is the SMILES notation for [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The canonical SMILES for [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2ccccc2)C(O)[C@H]1O.

What is the InChIKey of [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The InChIKey is BJYRSWBVHVHZHO-OPJKZUAWSA-N. The full InChI is InChI=1S/C18H23N6O7P/c1-29-16-12-15(22-18(19)23-16)24(9-20-12)17-14(26)13(25)11(31-17)8-30-32(27,28)21-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H2,19,22,23)(H2,21,27,28)/t11-,13?,14-,17-/m1/s1.

What are the key properties of [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid has a molecular weight of 466.39 g/mol, XLogP of -0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 118550453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).