4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid

C10H18N3O9P — CID 71239319

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid (PubChem CID 71239319) has the molecular formula C10H18N3O9P and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
• PubChem CID: 71239319
• Molecular Formula: C10H18N3O9P
• Molecular Weight: 355.24 g/mol
• Exact Mass: 355.08
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
• SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.O=P(O)(O)O
• InChI: InChI=1S/C10H15N3O5.H3O4P/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9;1-5(2,3)4/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17);(H3,1,2,3,4)/t5-,6-,7-,9-;/m1./s1
• InChIKey: OWGBDGMJNREUKM-OYUVGMAPSA-N
• XLogP: -3.18
• TPSA: 208.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.24
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid (CID 71239319) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid.

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

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.O=P(O)(O)O.

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

The InChIKey is OWGBDGMJNREUKM-OYUVGMAPSA-N. The full InChI is InChI=1S/C10H15N3O5.H3O4P/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9;1-5(2,3)4/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17);(H3,1,2,3,4)/t5-,6-,7-,9-;/m1./s1.

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

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid has a molecular weight of 355.24 g/mol, XLogP of -3.18, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid is sourced from PubChem (CID 71239319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).