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

C9H14N3O8P — CID 10087535

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

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid (PubChem CID 10087535) has the molecular formula C9H14N3O8P and a molecular weight of 323.20 g/mol. Its IUPAC name is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
• PubChem CID: 10087535
• Molecular Formula: C9H14N3O8P
• Molecular Weight: 323.20 g/mol
• Exact Mass: 323.05
• IUPAC Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
• SMILES: O=c1nc(NP(=O)(O)O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H14N3O8P/c13-3-4-6(14)7(15)8(20-4)12-2-1-5(10-9(12)16)11-21(17,18)19/h1-2,4,6-8,13-15H,3H2,(H3,10,11,16,17,18,19)/t4-,6-,7-,8-/m1/s1
• InChIKey: SRHCXFNCYVEDGP-XVFCMESISA-N
• XLogP: -2.64
• TPSA: 174.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.20
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	6
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 [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid?

The IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid (CID 10087535) is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid.

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

The canonical SMILES for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid is O=c1nc(NP(=O)(O)O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is SRHCXFNCYVEDGP-XVFCMESISA-N. The full InChI is InChI=1S/C9H14N3O8P/c13-3-4-6(14)7(15)8(20-4)12-2-1-5(10-9(12)16)11-21(17,18)19/h1-2,4,6-8,13-15H,3H2,(H3,10,11,16,17,18,19)/t4-,6-,7-,8-/m1/s1.

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

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid has a molecular weight of 323.20 g/mol, XLogP of -2.64, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid is sourced from PubChem (CID 10087535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).