[[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C23H28ClN5O9P2 — CID 169057766

About [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 169057766) has the molecular formula C23H28ClN5O9P2 and a molecular weight of 615.90 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 169057766
• Molecular Formula: C23H28ClN5O9P2
• Molecular Weight: 615.90 g/mol
• Exact Mass: 615.11
• IUPAC Name: [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccccc54)nc(Cl)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C23H28ClN5O9P2/c24-22-26-19(28-10-23(7-3-4-8-23)13-5-1-2-6-14(13)28)16-20(27-22)29(11-25-16)21-18(31)17(30)15(38-21)9-37-40(35,36)12-39(32,33)34/h1-2,5-6,11,15,17-18,21,30-31H,3-4,7-10,12H2,(H,35,36)(H2,32,33,34)/t15-,17?,18+,21-/m1/s1
• InChIKey: QPEZYHGQFLSPAO-IPZUKPMBSA-N
• XLogP: 2.40
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.90
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
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,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 169057766) is [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccccc54)nc(Cl)nc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QPEZYHGQFLSPAO-IPZUKPMBSA-N. The full InChI is InChI=1S/C23H28ClN5O9P2/c24-22-26-19(28-10-23(7-3-4-8-23)13-5-1-2-6-14(13)28)16-20(27-22)29(11-25-16)21-18(31)17(30)15(38-21)9-37-40(35,36)12-39(32,33)34/h1-2,5-6,11,15,17-18,21,30-31H,3-4,7-10,12H2,(H,35,36)(H2,32,33,34)/t15-,17?,18+,21-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 615.90 g/mol, XLogP of 2.40, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 169057766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).