[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate

C17H24N6O7P- — CID 59812499

IUPAC[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
SMILESCP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCC4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C17H25N6O7P/c1-31(27,28)29-6-10-12(24)13(25)16(30-10)23-8-20-11-14(18-7-19-15(11)23)22-17(26)21-9-4-2-3-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,27,28)(H2,18,19,21,22,26)/p-1/t10-,12?,13+,16-/m1/s1
InChIKeyAVFNKCODGLPQLU-ZIWBQIBKSA-M
MW455.39 g/mol
LogP-0.29
Rot. Bonds6

About [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate

[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate (PubChem CID 59812499) has the molecular formula C17H24N6O7P- and a molecular weight of 455.39 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
PubChem CID59812499
Molecular FormulaC17H24N6O7P-
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
SMILESCP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCC4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C17H25N6O7P/c1-31(27,28)29-6-10-12(24)13(25)16(30-10)23-8-20-11-14(18-7-19-15(11)23)22-17(26)21-9-4-2-3-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,27,28)(H2,18,19,21,22,26)/p-1/t10-,12?,13+,16-/m1/s1
InChIKeyAVFNKCODGLPQLU-ZIWBQIBKSA-M
XLogP-0.29
TPSA183.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
CID 59812725
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065014
3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
CID 59812559
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
(2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
CID 59812538
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate?
The IUPAC name of [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate (CID 59812499) is [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate?
The canonical SMILES for [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate is CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCC4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate?
The InChIKey is AVFNKCODGLPQLU-ZIWBQIBKSA-M. The full InChI is InChI=1S/C17H25N6O7P/c1-31(27,28)29-6-10-12(24)13(25)16(30-10)23-8-20-11-14(18-7-19-15(11)23)22-17(26)21-9-4-2-3-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,27,28)(H2,18,19,21,22,26)/p-1/t10-,12?,13+,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate?
[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate has a molecular weight of 455.39 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate is sourced from PubChem (CID 59812499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).