[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C10H17N3O12P2 — CID 89396858

About [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 89396858) has the molecular formula C10H17N3O12P2 and a molecular weight of 433.20 g/mol. Its IUPAC name is [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 89396858
• Molecular Formula: C10H17N3O12P2
• Molecular Weight: 433.20 g/mol
• Exact Mass: 433.03
• IUPAC Name: [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1CO
• InChI: InChI=1S/C10H17N3O12P2/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(24-9)3-23-27(21,22)25-26(18,19)20/h1,5-7,9,14-16H,2-3H2,(H,21,22)(H2,11,12,17)(H2,18,19,20)/t5-,6?,7?,9-/m1/s1
• InChIKey: JVCCCMWZAFGSPD-SZDPNDIZSA-N
• XLogP: -2.84
• TPSA: 244.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	433.20
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 89396858) is [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1CO.

What is the InChIKey of [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is JVCCCMWZAFGSPD-SZDPNDIZSA-N. The full InChI is InChI=1S/C10H17N3O12P2/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(24-9)3-23-27(21,22)25-26(18,19)20/h1,5-7,9,14-16H,2-3H2,(H,21,22)(H2,11,12,17)(H2,18,19,20)/t5-,6?,7?,9-/m1/s1.

What are the key properties of [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 433.20 g/mol, XLogP of -2.84, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 89396858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).