[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H25N4O8P — CID 146472921

About [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472921) has the molecular formula C17H25N4O8P and a molecular weight of 444.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 146472921
• Molecular Formula: C17H25N4O8P
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.14
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: O=c1nc2c(ccn2[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c(NC2CCCC2)[nH]1
• InChI: InChI=1S/C17H25N4O8P/c22-12-11(7-28-8-30(25,26)27)29-16(13(12)23)21-6-5-10-14(18-9-3-1-2-4-9)19-17(24)20-15(10)21/h5-6,9,11-13,16,22-23H,1-4,7-8H2,(H2,25,26,27)(H2,18,19,20,24)/t11-,12-,13-,16-/m1/s1
• InChIKey: FVOKMADTLVWKHN-BRXULGCHSA-N
• XLogP: -0.15
• TPSA: 179.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
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 [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146472921) is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=c1nc2c(ccn2[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c(NC2CCCC2)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is FVOKMADTLVWKHN-BRXULGCHSA-N. The full InChI is InChI=1S/C17H25N4O8P/c22-12-11(7-28-8-30(25,26)27)29-16(13(12)23)21-6-5-10-14(18-9-3-1-2-4-9)19-17(24)20-15(10)21/h5-6,9,11-13,16,22-23H,1-4,7-8H2,(H2,25,26,27)(H2,18,19,20,24)/t11-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 444.38 g/mol, XLogP of -0.15, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).