[[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

C27H30ClN5O7P2 — CID 163377773

About [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

[[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 163377773) has the molecular formula C27H30ClN5O7P2 and a molecular weight of 633.97 g/mol. Its IUPAC name is [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
• PubChem CID: 163377773
• Molecular Formula: C27H30ClN5O7P2
• Molecular Weight: 633.97 g/mol
• Exact Mass: 633.13
• IUPAC Name: [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
• SMILES: OC1C(COP(O)CP(O)O)OC(n2cnc3c(N4CCC(c5ccccc5)(c5ccccc5)C4)nc(Cl)nc32)C1O
• InChI: InChI=1S/C27H30ClN5O7P2/c28-26-30-23(32-12-11-27(14-32,17-7-3-1-4-8-17)18-9-5-2-6-10-18)20-24(31-26)33(15-29-20)25-22(35)21(34)19(40-25)13-39-42(38)16-41(36)37/h1-10,15,19,21-22,25,34-38H,11-14,16H2
• InChIKey: SQMQMTWACWDTFJ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 166.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.97
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The IUPAC name of [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (CID 163377773) is [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

What is the SMILES notation for [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The canonical SMILES for [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is OC1C(COP(O)CP(O)O)OC(n2cnc3c(N4CCC(c5ccccc5)(c5ccccc5)C4)nc(Cl)nc32)C1O.

What is the InChIKey of [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The InChIKey is SQMQMTWACWDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O7P2/c28-26-30-23(32-12-11-27(14-32,17-7-3-1-4-8-17)18-9-5-2-6-10-18)20-24(31-26)33(15-29-20)25-22(35)21(34)19(40-25)13-39-42(38)16-41(36)37/h1-10,15,19,21-22,25,34-38H,11-14,16H2.

What are the key properties of [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

[[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 633.97 g/mol, XLogP of 2.87, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-6-(3,3-diphenylpyrrolidin-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 163377773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).