[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C9H14N3O9P — CID 44629510

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 44629510) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 44629510
• Molecular Formula: C9H14N3O9P
• Molecular Weight: 339.20 g/mol
• Exact Mass: 339.05
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: [H]/N=C1\CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,10,14-15H,1-2H2,(H,11,13,16)(H2,17,18,19)/b10-4+/t3-,6-,7-,8-/m1/s1
• InChIKey: YUSKQFIAVNXJEN-YVODMEJYSA-N
• XLogP: -2.54
• TPSA: 189.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.20
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 44629510) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is [H]/N=C1\CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is YUSKQFIAVNXJEN-YVODMEJYSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,10,14-15H,1-2H2,(H,11,13,16)(H2,17,18,19)/b10-4+/t3-,6-,7-,8-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -2.54, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 44629510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).