[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid

C18H23N6O7P — CID 136592208

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 136592208) has the molecular formula C18H23N6O7P and a molecular weight of 466.39 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• PubChem CID: 136592208
• Molecular Formula: C18H23N6O7P
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.14
• IUPAC Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
• SMILES: C[C@]1(O)C(O)[C@@H](COP(=O)(O)NCc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C18H23N6O7P/c1-18(27)13(25)11(8-30-32(28,29)21-7-10-5-3-2-4-6-10)31-16(18)24-9-20-12-14(24)22-17(19)23-15(12)26/h2-6,9,11,13,16,25,27H,7-8H2,1H3,(H2,21,28,29)(H3,19,22,23,26)/t11-,13?,16-,18+/m1/s1
• InChIKey: JVLKABLEMWVLKK-INCTVEMMSA-N
• XLogP: -0.38
• TPSA: 197.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 136592208) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid is C[C@]1(O)C(O)[C@@H](COP(=O)(O)NCc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

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

What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid?

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid has a molecular weight of 466.39 g/mol, XLogP of -0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 136592208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).