[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid

C17H25ClN5O6P — CID 166644816

IUPAC[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H]1C(n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@H](COCP(=O)(O)O)[C@H]1O
InChIInChI=1S/C17H25ClN5O6P/c1-9-13(24)11(6-28-8-30(25,26)27)29-16(9)23-7-19-12-14(20-10-4-2-3-5-10)21-17(18)22-15(12)23/h7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t9-,11+,13-,16?/m0/s1
InChIKeyCZQKHAGZOKQMII-YYOIJTMBSA-N
MW461.84 g/mol
LogP1.88
Rot. Bonds7

About [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 166644816) has the molecular formula C17H25ClN5O6P and a molecular weight of 461.84 g/mol. Its IUPAC name is [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
PubChem CID166644816
Molecular FormulaC17H25ClN5O6P
Molecular Weight461.84 g/mol
Exact Mass461.12
IUPAC Name[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H]1C(n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@H](COCP(=O)(O)O)[C@H]1O
InChIInChI=1S/C17H25ClN5O6P/c1-9-13(24)11(6-28-8-30(25,26)27)29-16(9)23-7-19-12-14(20-10-4-2-3-5-10)21-17(18)22-15(12)23/h7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t9-,11+,13-,16?/m0/s1
InChIKeyCZQKHAGZOKQMII-YYOIJTMBSA-N
XLogP1.88
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[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
[(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
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
CID 154983659
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid (CID 166644816) is [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid is C[C@@H]1C(n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@H](COCP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is CZQKHAGZOKQMII-YYOIJTMBSA-N. The full InChI is InChI=1S/C17H25ClN5O6P/c1-9-13(24)11(6-28-8-30(25,26)27)29-16(9)23-7-19-12-14(20-10-4-2-3-5-10)21-17(18)22-15(12)23/h7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t9-,11+,13-,16?/m0/s1.
What are the key properties of [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 461.84 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 166644816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).