9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one

C13H18N4O2 — CID 135966732

IUPAC9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C(C)[C@@H]1C
InChIInChI=1S/C13H18N4O2/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18/h5-9,13H,4H2,1-3H3,(H,14,15,18)/t7-,8?,9+,13+/m0/s1
InChIKeySIPIVNFQMUIVAX-HGQPCEPFSA-N
MW262.31 g/mol
LogP1.70
Rot. Bonds2

About 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one

9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one (PubChem CID 135966732) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
PubChem CID135966732
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C(C)[C@@H]1C
InChIInChI=1S/C13H18N4O2/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18/h5-9,13H,4H2,1-3H3,(H,14,15,18)/t7-,8?,9+,13+/m0/s1
InChIKeySIPIVNFQMUIVAX-HGQPCEPFSA-N
XLogP1.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 157372712
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
CID 135521731

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one (CID 135966732) is 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C(C)[C@@H]1C.
What is the InChIKey of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is SIPIVNFQMUIVAX-HGQPCEPFSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18/h5-9,13H,4H2,1-3H3,(H,14,15,18)/t7-,8?,9+,13+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one?
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 262.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135966732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).