[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C19H27ClN5O9P — CID 118469743

About [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469743) has the molecular formula C19H27ClN5O9P and a molecular weight of 535.88 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469743
• Molecular Formula: C19H27ClN5O9P
• Molecular Weight: 535.88 g/mol
• Exact Mass: 535.12
• IUPAC Name: [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O
• InChI: InChI=1S/C19H27ClN5O9P/c1-2-32-17(28)18(35(29,30)31)33-7-10-12(26)13(27)16(34-10)25-8-21-11-14(22-9-5-3-4-6-9)23-19(20)24-15(11)25/h8-10,12-13,16,18,26-27H,2-7H2,1H3,(H,22,23,24)(H2,29,30,31)/t10-,12+,13-,16-,18-/m1/s1
• InChIKey: UCENYACNFGWDLQ-ZGWZXYFRSA-N
• XLogP: 0.54
• TPSA: 198.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	0.54
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 [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469743) is [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O.

What is the InChIKey of [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is UCENYACNFGWDLQ-ZGWZXYFRSA-N. The full InChI is InChI=1S/C19H27ClN5O9P/c1-2-32-17(28)18(35(29,30)31)33-7-10-12(26)13(27)16(34-10)25-8-21-11-14(22-9-5-3-4-6-9)23-19(20)24-15(11)25/h8-10,12-13,16,18,26-27H,2-7H2,1H3,(H,22,23,24)(H2,29,30,31)/t10-,12+,13-,16-,18-/m1/s1.

What are the key properties of [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 535.88 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).