[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

C13H16ClN5O3 — CID 90349254

IUPAC[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nnnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H16ClN5O3/c1-4-8-6(2)10(21-7(3)20)13(22-8)19-5-15-9-11(14)16-18-17-12(9)19/h5-6,8,10,13H,4H2,1-3H3/t6-,8-,10-,13-/m1/s1
InChIKeyDLCWHPMCIIBDDO-CLOKMRPHSA-N
MW325.76 g/mol
LogP1.75
Rot. Bonds3

About [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 90349254) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID90349254
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Name[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)nnnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H16ClN5O3/c1-4-8-6(2)10(21-7(3)20)13(22-8)19-5-15-9-11(14)16-18-17-12(9)19/h5-6,8,10,13H,4H2,1-3H3/t6-,8-,10-,13-/m1/s1
InChIKeyDLCWHPMCIIBDDO-CLOKMRPHSA-N
XLogP1.75
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,4R,5R)-2-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(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)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 90349254) is [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cnc3c(Cl)nnnc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is DLCWHPMCIIBDDO-CLOKMRPHSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-4-8-6(2)10(21-7(3)20)13(22-8)19-5-15-9-11(14)16-18-17-12(9)19/h5-6,8,10,13H,4H2,1-3H3/t6-,8-,10-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 325.76 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 90349254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).