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

C18H27ClN5O8P — CID 147817158

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

[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid (PubChem CID 147817158) has the molecular formula C18H27ClN5O8P and a molecular weight of 507.87 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
• PubChem CID: 147817158
• Molecular Formula: C18H27ClN5O8P
• Molecular Weight: 507.87 g/mol
• Exact Mass: 507.13
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
• SMILES: O=P(O)(O)C(CCO)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27ClN5O8P/c19-18-22-15(21-9-3-1-2-4-9)12-16(23-18)24(8-20-12)17-14(27)13(26)10(32-17)7-31-11(5-6-25)33(28,29)30/h8-11,13-14,17,25-27H,1-7H2,(H,21,22,23)(H2,28,29,30)/t10-,11?,13-,14-,17-/m1/s1
• InChIKey: HONLNIHVLNNFKM-YAOZREJRSA-N
• XLogP: 0.36
• TPSA: 192.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.87
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	6
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 [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid (CID 147817158) is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid.

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

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

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

The InChIKey is HONLNIHVLNNFKM-YAOZREJRSA-N. The full InChI is InChI=1S/C18H27ClN5O8P/c19-18-22-15(21-9-3-1-2-4-9)12-16(23-18)24(8-20-12)17-14(27)13(26)10(32-17)7-31-11(5-6-25)33(28,29)30/h8-11,13-14,17,25-27H,1-7H2,(H,21,22,23)(H2,28,29,30)/t10-,11?,13-,14-,17-/m1/s1.

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

[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid has a molecular weight of 507.87 g/mol, XLogP of 0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 147817158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).