(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile

C14H16ClN5O — CID 90207216

IUPAC(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C14H16ClN5O/c1-4-9-8(2)14(3,5-16)13(21-9)20-7-19-10-11(15)17-6-18-12(10)20/h6-9,13H,4H2,1-3H3/t8-,9-,13-,14-/m1/s1
InChIKeyQRYGOFSYRWOXSN-HFOBELJZSA-N
MW305.77 g/mol
LogP2.95
Rot. Bonds2

About (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile

(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile (PubChem CID 90207216) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile
PubChem CID90207216
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C14H16ClN5O/c1-4-9-8(2)14(3,5-16)13(21-9)20-7-19-10-11(15)17-6-18-12(10)20/h6-9,13H,4H2,1-3H3/t8-,9-,13-,14-/m1/s1
InChIKeyQRYGOFSYRWOXSN-HFOBELJZSA-N
XLogP2.95
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977
(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
CID 118603276
(2R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;6-chloro-9-[(2R,3R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]purine;chloride
CID 160572873
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
CID 89338530
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile?
The IUPAC name of (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile (CID 90207216) is (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile is CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@](C)(C#N)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile?
The InChIKey is QRYGOFSYRWOXSN-HFOBELJZSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-4-9-8(2)14(3,5-16)13(21-9)20-7-19-10-11(15)17-6-18-12(10)20/h6-9,13H,4H2,1-3H3/t8-,9-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile?
(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile has a molecular weight of 305.77 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile is sourced from PubChem (CID 90207216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).