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

C16H24ClN5O9P2 — CID 166784017

IUPAC[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24ClN5O9P2/c1-32(25,26)31-33(27,28)29-6-9-11(23)12(24)15(30-9)22-7-18-10-13(19-8-4-2-3-5-8)20-16(17)21-14(10)22/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,25,26)(H,27,28)(H,19,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyQTFHFDQTYLLDKT-SDBHATRESA-N
MW527.80 g/mol
LogP1.40
Rot. Bonds8

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

[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 166784017) has the molecular formula C16H24ClN5O9P2 and a molecular weight of 527.80 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
PubChem CID166784017
Molecular FormulaC16H24ClN5O9P2
Molecular Weight527.80 g/mol
Exact Mass527.07
IUPAC Name[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24ClN5O9P2/c1-32(25,26)31-33(27,28)29-6-9-11(23)12(24)15(30-9)22-7-18-10-13(19-8-4-2-3-5-8)20-16(17)21-14(10)22/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,25,26)(H,27,28)(H,19,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyQTFHFDQTYLLDKT-SDBHATRESA-N
XLogP1.40
TPSA198.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[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,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
(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
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[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
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
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 166784017) is [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The InChIKey is QTFHFDQTYLLDKT-SDBHATRESA-N. The full InChI is InChI=1S/C16H24ClN5O9P2/c1-32(25,26)31-33(27,28)29-6-9-11(23)12(24)15(30-9)22-7-18-10-13(19-8-4-2-3-5-8)20-16(17)21-14(10)22/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,25,26)(H,27,28)(H,19,20,21)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 527.80 g/mol, XLogP of 1.40, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 166784017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).