azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H19N4O9P — CID 174951167

About azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 174951167) has the molecular formula C9H19N4O9P and a molecular weight of 358.24 g/mol. Its IUPAC name is azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 174951167
• Molecular Formula: C9H19N4O9P
• Molecular Weight: 358.24 g/mol
• Exact Mass: 358.09
• IUPAC Name: azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: N.N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H13N2O9P.2H3N/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);2*1H3/t4-,6-,7-,8-;;/m1../s1
• InChIKey: FVAJSHKUKSRUGK-WFIJOQBCSA-N
• XLogP: -2.41
• TPSA: 241.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.24
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	7
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 azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 174951167) is azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is N.N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FVAJSHKUKSRUGK-WFIJOQBCSA-N. The full InChI is InChI=1S/C9H13N2O9P.2H3N/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);2*1H3/t4-,6-,7-,8-;;/m1../s1.

What are the key properties of azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 358.24 g/mol, XLogP of -2.41, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174951167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).