2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile

C16H22N6O — CID 59881615

IUPAC2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile
SMILESCC[C@H]1OC(n2cnc3c(NC)nc(CC#N)nc32)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H22N6O/c1-5-11-9(2)10(3)16(23-11)22-8-19-13-14(18-4)20-12(6-7-17)21-15(13)22/h8-11,16H,5-6H2,1-4H3,(H,18,20,21)/t9-,10+,11+,16?/m0/s1
InChIKeyQVAHKMFVDCMFOI-BYSOIHQSSA-N
MW314.39 g/mol
LogP2.51
Rot. Bonds4

About 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile

2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile (PubChem CID 59881615) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile
PubChem CID59881615
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile
SMILESCC[C@H]1OC(n2cnc3c(NC)nc(CC#N)nc32)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H22N6O/c1-5-11-9(2)10(3)16(23-11)22-8-19-13-14(18-4)20-12(6-7-17)21-15(13)22/h8-11,16H,5-6H2,1-4H3,(H,18,20,21)/t9-,10+,11+,16?/m0/s1
InChIKeyQVAHKMFVDCMFOI-BYSOIHQSSA-N
XLogP2.51
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile with MolForge

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Related Compounds

9-[(2R,3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-methyl-2-[2-(methylamino)ethyl]purin-6-amine
CID 59881601
6-amino-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purine-2-diazonium
CID 59575455
2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
N,2-dimethyl-9-(3,4,5-trimethyloxolan-2-yl)purin-6-amine
CID 21360641
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 135966732
9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432
N-[[9-(3,4-dihydroxy-5-methyloxolan-2-yl)-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
CID 21360642
N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
CID 59094497
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile?
The IUPAC name of 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile (CID 59881615) is 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile.
What is the SMILES notation for 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile?
The canonical SMILES for 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile is CC[C@H]1OC(n2cnc3c(NC)nc(CC#N)nc32)[C@H](C)[C@@H]1C.
What is the InChIKey of 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile?
The InChIKey is QVAHKMFVDCMFOI-BYSOIHQSSA-N. The full InChI is InChI=1S/C16H22N6O/c1-5-11-9(2)10(3)16(23-11)22-8-19-13-14(18-4)20-12(6-7-17)21-15(13)22/h8-11,16H,5-6H2,1-4H3,(H,18,20,21)/t9-,10+,11+,16?/m0/s1.
What are the key properties of 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile?
2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile has a molecular weight of 314.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]acetonitrile is sourced from PubChem (CID 59881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).