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

C22H29N8O13P — CID 160743699

About 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 160743699) has the molecular formula C22H29N8O13P and a molecular weight of 644.49 g/mol. Its IUPAC name is 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• PubChem CID: 160743699
• Molecular Formula: C22H29N8O13P
• Molecular Weight: 644.49 g/mol
• Exact Mass: 644.16
• IUPAC Name: 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• SMILES: Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)[nH]1.Nc1nc2c(ccn2[C@@H]2O[C@H](OOP(O)CO)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C11H15N4O8P.C11H14N4O5/c12-11-13-7-4(8(19)14-11)1-2-15(7)9-5(17)6(18)10(21-9)22-23-24(20)3-16;12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-6,9-10,16-18,20H,3H2,(H3,12,13,14,19);1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5?,6-,9-,10-,24?;5-,6+,7?,10-/m11/s1
• InChIKey: RVXNXCTYQSGASM-CBYLXUGFSA-N
• XLogP: -4.00
• TPSA: 331.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	-4.00
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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 160743699) is 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)[nH]1.Nc1nc2c(ccn2[C@@H]2O[C@H](OOP(O)CO)[C@H](O)C2O)c(=O)[nH]1.

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

The InChIKey is RVXNXCTYQSGASM-CBYLXUGFSA-N. The full InChI is InChI=1S/C11H15N4O8P.C11H14N4O5/c12-11-13-7-4(8(19)14-11)1-2-15(7)9-5(17)6(18)10(21-9)22-23-24(20)3-16;12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-6,9-10,16-18,20H,3H2,(H3,12,13,14,19);1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5?,6-,9-,10-,24?;5-,6+,7?,10-/m11/s1.

What are the key properties of 2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 644.49 g/mol, XLogP of -4.00, 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]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 160743699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).