[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H25ClN5O7P — CID 158104359

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C17H25ClN5O7P/c1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28/h6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8-,9?,10+,12+,13+,16+/m0/s1
InChIKeyJDGRARUWQXXSSU-KKLCWUBLSA-N
MW477.84 g/mol
LogP0.85
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 158104359) has the molecular formula C17H25ClN5O7P and a molecular weight of 477.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID158104359
Molecular FormulaC17H25ClN5O7P
Molecular Weight477.84 g/mol
Exact Mass477.12
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C17H25ClN5O7P/c1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28/h6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8-,9?,10+,12+,13+,16+/m0/s1
InChIKeyJDGRARUWQXXSSU-KKLCWUBLSA-N
XLogP0.85
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.84
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Related Compounds

[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
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
[(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,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[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
[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 158104357
[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 161451576
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 158104359) is [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is C[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is JDGRARUWQXXSSU-KKLCWUBLSA-N. The full InChI is InChI=1S/C17H25ClN5O7P/c1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28/h6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8-,9?,10+,12+,13+,16+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 477.84 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 158104359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).