[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid

C10H14N5O8P — CID 137191377

About [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid

[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid (PubChem CID 137191377) has the molecular formula C10H14N5O8P and a molecular weight of 363.22 g/mol. Its IUPAC name is [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid.

Molecular Properties

• Compound Name: [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid
• PubChem CID: 137191377
• Molecular Formula: C10H14N5O8P
• Molecular Weight: 363.22 g/mol
• Exact Mass: 363.06
• IUPAC Name: [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid
• SMILES: O=c1[nH]c(N(C2O[C@H](CO)[C@@H](O)[C@H]2O)P(=O)(O)O)nc2nc[nH]c12
• InChI: InChI=1S/C10H14N5O8P/c16-1-3-5(17)6(18)9(23-3)15(24(20,21)22)10-13-7-4(8(19)14-10)11-2-12-7/h2-3,5-6,9,16-18H,1H2,(H2,20,21,22)(H2,11,12,13,14,19)/t3-,5-,6-,9?/m1/s1
• InChIKey: LZWOFHVADGBPIN-LZGMGDPASA-N
• XLogP: -3.02
• TPSA: 205.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.22
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid?

The IUPAC name of [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid (CID 137191377) is [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid.

What is the SMILES notation for [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid?

The canonical SMILES for [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid is O=c1[nH]c(N(C2O[C@H](CO)[C@@H](O)[C@H]2O)P(=O)(O)O)nc2nc[nH]c12.

What is the InChIKey of [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid?

The InChIKey is LZWOFHVADGBPIN-LZGMGDPASA-N. The full InChI is InChI=1S/C10H14N5O8P/c16-1-3-5(17)6(18)9(23-3)15(24(20,21)22)10-13-7-4(8(19)14-10)11-2-12-7/h2-3,5-6,9,16-18H,1H2,(H2,20,21,22)(H2,11,12,13,14,19)/t3-,5-,6-,9?/m1/s1.

What are the key properties of [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid?

[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid has a molecular weight of 363.22 g/mol, XLogP of -3.02, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid is sourced from PubChem (CID 137191377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).