[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

About [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 157258045) has the molecular formula C17H26ClN5O8P2 and a molecular weight of 525.82 g/mol. Its IUPAC name is [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name	[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
PubChem CID	157258045
Molecular Formula	C17H26ClN5O8P2
Molecular Weight	525.82 g/mol
Exact Mass	525.09
IUPAC Name	[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
SMILES	O=P(O)(O)CP(=O)(O)CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)C1O
InChI	InChI=1S/C17H26ClN5O8P2/c18-17-21-14(20-9-3-1-2-4-9)11-15(22-17)23(7-19-11)16-13(25)12(24)10(31-16)5-6-32(26,27)8-33(28,29)30/h7,9-10,12-13,16,24-25H,1-6,8H2,(H,26,27)(H,20,21,22)(H2,28,29,30)/t10-,12?,13+,16-/m1/s1
InChIKey	AXCVIJFYHPABQR-ZIWBQIBKSA-N
XLogP	1.25
TPSA	200.15 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (CID 157258045) is [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)C1O.

What is the InChIKey of [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is AXCVIJFYHPABQR-ZIWBQIBKSA-N. The full InChI is InChI=1S/C17H26ClN5O8P2/c18-17-21-14(20-9-3-1-2-4-9)11-15(22-17)23(7-19-11)16-13(25)12(24)10(31-16)5-6-32(26,27)8-33(28,29)30/h7,9-10,12-13,16,24-25H,1-6,8H2,(H,26,27)(H,20,21,22)(H2,28,29,30)/t10-,12?,13+,16-/m1/s1.

What are the key properties of [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 525.82 g/mol, XLogP of 1.25, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 157258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).