[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C10H16N3O8P — CID 58196238

About [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 58196238) has the molecular formula C10H16N3O8P and a molecular weight of 337.23 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• PubChem CID: 58196238
• Molecular Formula: C10H16N3O8P
• Molecular Weight: 337.23 g/mol
• Exact Mass: 337.07
• IUPAC Name: [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• SMILES: C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C10H16N3O8P/c1-10(17)6(15)7(20-21-22(18)4-14)19-8(10)13-3-2-5(11)12-9(13)16/h2-3,6-8,14-15,17-18H,4H2,1H3,(H2,11,12,16)/t6?,7-,8-,10-,22?/m1/s1
• InChIKey: JFAIDYCHYAXFDP-GQAIUAOYSA-N
• XLogP: -2.01
• TPSA: 169.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.23
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The IUPAC name of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 58196238) is [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

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

The canonical SMILES for [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc(N)nc1=O.

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

The InChIKey is JFAIDYCHYAXFDP-GQAIUAOYSA-N. The full InChI is InChI=1S/C10H16N3O8P/c1-10(17)6(15)7(20-21-22(18)4-14)19-8(10)13-3-2-5(11)12-9(13)16/h2-3,6-8,14-15,17-18H,4H2,1H3,(H2,11,12,16)/t6?,7-,8-,10-,22?/m1/s1.

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

[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 337.23 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 58196238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).