[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate

C15H16ClN7O5 — CID 57185830

IUPAC[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate
SMILESCCc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2O)n1
InChIInChI=1S/C15H16ClN7O5/c1-3-6-19-13(28-22-6)9-8(25)10(26-5(2)24)14(27-9)23-4-18-7-11(17)20-15(16)21-12(7)23/h4,8-10,14,25H,3H2,1-2H3,(H2,17,20,21)/t8-,9+,10-,14-/m1/s1
InChIKeyXHYVMKOACGMXQR-QOBXEIRBSA-N
MW409.79 g/mol
LogP0.57
Rot. Bonds4

About [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate

[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate (PubChem CID 57185830) has the molecular formula C15H16ClN7O5 and a molecular weight of 409.79 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate
PubChem CID57185830
Molecular FormulaC15H16ClN7O5
Molecular Weight409.79 g/mol
Exact Mass409.09
IUPAC Name[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate
SMILESCCc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2O)n1
InChIInChI=1S/C15H16ClN7O5/c1-3-6-19-13(28-22-6)9-8(25)10(26-5(2)24)14(27-9)23-4-18-7-11(17)20-15(16)21-12(7)23/h4,8-10,14,25H,3H2,1-2H3,(H2,17,20,21)/t8-,9+,10-,14-/m1/s1
InChIKeyXHYVMKOACGMXQR-QOBXEIRBSA-N
XLogP0.57
TPSA164.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.79
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxolan-3-ol
CID 167580905
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
CID 11039472
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol
CID 23543206

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate (CID 57185830) is [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate is CCc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2O)n1.
What is the InChIKey of [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate?
The InChIKey is XHYVMKOACGMXQR-QOBXEIRBSA-N. The full InChI is InChI=1S/C15H16ClN7O5/c1-3-6-19-13(28-22-6)9-8(25)10(26-5(2)24)14(27-9)23-4-18-7-11(17)20-15(16)21-12(7)23/h4,8-10,14,25H,3H2,1-2H3,(H2,17,20,21)/t8-,9+,10-,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate?
[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate has a molecular weight of 409.79 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate is sourced from PubChem (CID 57185830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).