[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

C14H18ClN5O3 — CID 134235475

IUPAC[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H18ClN5O3/c1-4-8-6(2)10(22-7(3)21)13(23-8)20-5-17-9-11(15)18-14(16)19-12(9)20/h5-6,8,10,13H,4H2,1-3H3,(H2,16,18,19)/t6-,8-,10-,13?/m1/s1
InChIKeyNCYSXLARCJJCQK-WFGCVHMJSA-N
MW339.78 g/mol
LogP1.94
Rot. Bonds3

About [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 134235475) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID134235475
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H18ClN5O3/c1-4-8-6(2)10(22-7(3)21)13(23-8)20-5-17-9-11(15)18-14(16)19-12(9)20/h5-6,8,10,13H,4H2,1-3H3,(H2,16,18,19)/t6-,8-,10-,13?/m1/s1
InChIKeyNCYSXLARCJJCQK-WFGCVHMJSA-N
XLogP1.94
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 90349254
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-2-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 134235475) is [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1OC(n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is NCYSXLARCJJCQK-WFGCVHMJSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-4-8-6(2)10(22-7(3)21)13(23-8)20-5-17-9-11(15)18-14(16)19-12(9)20/h5-6,8,10,13H,4H2,1-3H3,(H2,16,18,19)/t6-,8-,10-,13?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 339.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 134235475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).