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

C23H27ClFN5O9P2 — CID 169057681

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

[[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 169057681) has the molecular formula C23H27ClFN5O9P2 and a molecular weight of 633.89 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 169057681
• Molecular Formula: C23H27ClFN5O9P2
• Molecular Weight: 633.89 g/mol
• Exact Mass: 633.10
• IUPAC Name: [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-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)c5c(F)cccc54)nc(Cl)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C23H27ClFN5O9P2/c24-22-27-19(29-9-23(6-1-2-7-23)15-12(25)4-3-5-13(15)29)16-20(28-22)30(10-26-16)21-18(32)17(31)14(39-21)8-38-41(36,37)11-40(33,34)35/h3-5,10,14,17-18,21,31-32H,1-2,6-9,11H2,(H,36,37)(H2,33,34,35)/t14-,17+,18?,21-/m1/s1
• InChIKey: MNSJEAQJNKKVFI-JUVGHTGDSA-N
• XLogP: 2.54
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.89
LogP ≤ 5	2.54
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,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 169057681) is [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-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)c5c(F)cccc54)nc(Cl)nc32)C(O)[C@H]1O.

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

The InChIKey is MNSJEAQJNKKVFI-JUVGHTGDSA-N. The full InChI is InChI=1S/C23H27ClFN5O9P2/c24-22-27-19(29-9-23(6-1-2-7-23)15-12(25)4-3-5-13(15)29)16-20(28-22)30(10-26-16)21-18(32)17(31)14(39-21)8-38-41(36,37)11-40(33,34)35/h3-5,10,14,17-18,21,31-32H,1-2,6-9,11H2,(H,36,37)(H2,33,34,35)/t14-,17+,18?,21-/m1/s1.

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

[[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 633.89 g/mol, XLogP of 2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 169057681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).