2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C24H33N8O13P — CID 161225191

About 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 161225191) has the molecular formula C24H33N8O13P and a molecular weight of 672.54 g/mol. Its IUPAC name is 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• PubChem CID: 161225191
• Molecular Formula: C24H33N8O13P
• Molecular Weight: 672.54 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@H](O)C2O)c2nc(N)[nH]c(=O)c12.Cc1cn([C@@H]2O[C@H](OOP(O)CO)[C@H](O)C2O)c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C12H17N4O8P.C12H16N4O5/c1-4-2-16(8-5(4)9(20)15-12(13)14-8)10-6(18)7(19)11(22-10)23-24-25(21)3-17;1-4-2-16(9-6(4)10(20)15-12(13)14-9)11-8(19)7(18)5(3-17)21-11/h2,6-7,10-11,17-19,21H,3H2,1H3,(H3,13,14,15,20);2,5,7-8,11,17-19H,3H2,1H3,(H3,13,14,15,20)/t6?,7-,10-,11-,25?;5-,7+,8?,11-/m11/s1
• InChIKey: UYAIFZGSUBQDKQ-FAYZMMMOSA-N
• XLogP: -3.38
• TPSA: 331.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The IUPAC name of 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 161225191) is 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

What is the SMILES notation for 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The canonical SMILES for 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is Cc1cn([C@@H]2O[C@H](CO)[C@H](O)C2O)c2nc(N)[nH]c(=O)c12.Cc1cn([C@@H]2O[C@H](OOP(O)CO)[C@H](O)C2O)c2nc(N)[nH]c(=O)c12.

What is the InChIKey of 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The InChIKey is UYAIFZGSUBQDKQ-FAYZMMMOSA-N. The full InChI is InChI=1S/C12H17N4O8P.C12H16N4O5/c1-4-2-16(8-5(4)9(20)15-12(13)14-8)10-6(18)7(19)11(22-10)23-24-25(21)3-17;1-4-2-16(9-6(4)10(20)15-12(13)14-9)11-8(19)7(18)5(3-17)21-11/h2,6-7,10-11,17-19,21H,3H2,1H3,(H3,13,14,15,20);2,5,7-8,11,17-19H,3H2,1H3,(H3,13,14,15,20)/t6?,7-,10-,11-,25?;5-,7+,8?,11-/m11/s1.

What are the key properties of 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 672.54 g/mol, XLogP of -3.38, 7 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 161225191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).