[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid

C23H34ClN4O8P — CID 146473005

About [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid (PubChem CID 146473005) has the molecular formula C23H34ClN4O8P and a molecular weight of 560.97 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid
• PubChem CID: 146473005
• Molecular Formula: C23H34ClN4O8P
• Molecular Weight: 560.97 g/mol
• Exact Mass: 560.18
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid
• SMILES: CC(C)(C)C(=O)COP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H34ClN4O8P/c1-23(2,3)16(29)11-35-37(32,33)12-34-10-15-17(30)18(31)21(36-15)28-9-8-14-19(25-13-6-4-5-7-13)26-22(24)27-20(14)28/h8-9,13,15,17-18,21,30-31H,4-7,10-12H2,1-3H3,(H,32,33)(H,25,26,27)/t15-,17-,18-,21-/m1/s1
• InChIKey: LFWRUFKWCRZNTQ-QTQZEZTPSA-N
• XLogP: 2.85
• TPSA: 165.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.97
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid (CID 146473005) is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid is CC(C)(C)C(=O)COP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid?

The InChIKey is LFWRUFKWCRZNTQ-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H34ClN4O8P/c1-23(2,3)16(29)11-35-37(32,33)12-34-10-15-17(30)18(31)21(36-15)28-9-8-14-19(25-13-6-4-5-7-13)26-22(24)27-20(14)28/h8-9,13,15,17-18,21,30-31H,4-7,10-12H2,1-3H3,(H,32,33)(H,25,26,27)/t15-,17-,18-,21-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid?

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid has a molecular weight of 560.97 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid is sourced from PubChem (CID 146473005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).