9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one

C11H14N4O3 — CID 136592210

IUPAC9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1
InChIKeyIBLDYNTUNJUXCG-JGVFFNPUSA-N
MW250.26 g/mol
LogP0.44
Rot. Bonds3

About 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136592210) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136592210
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1
InChIKeyIBLDYNTUNJUXCG-JGVFFNPUSA-N
XLogP0.44
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135483722
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 136592648
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 135501267
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057191

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136592210) is 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one is COC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is IBLDYNTUNJUXCG-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1.
What are the key properties of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 250.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136592210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).