9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one

C15H22N4O3 — CID 136931460

IUPAC9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1C
InChIInChI=1S/C15H22N4O3/c1-5-15(6-2)8(3)11(20)14(22-15)19-7-16-10-12(19)17-9(4)18-13(10)21/h7-8,11,14,20H,5-6H2,1-4H3,(H,17,18,21)/t8-,11+,14+/m0/s1
InChIKeyIGJSYBLIVOFIBZ-OLXJLDBKSA-N
MW306.37 g/mol
LogP1.51
Rot. Bonds3

About 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 136931460) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
PubChem CID136931460
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1C
InChIInChI=1S/C15H22N4O3/c1-5-15(6-2)8(3)11(20)14(22-15)19-7-16-10-12(19)17-9(4)18-13(10)21/h7-8,11,14,20H,5-6H2,1-4H3,(H,17,18,21)/t8-,11+,14+/m0/s1
InChIKeyIGJSYBLIVOFIBZ-OLXJLDBKSA-N
XLogP1.51
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one with MolForge

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Related Compounds

9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931458
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
9-[(1R,3R,4R,7R)-1-(deuteriomethyl)-7-hydroxy-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931462
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
CID 167637273
CID 167637273
9-[(2R,3R,4R,5R)-3-chloro-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 162077375
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136996904
9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136506722
2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
CID 170975337
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (CID 136931460) is 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is CCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1C.
What is the InChIKey of 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The InChIKey is IGJSYBLIVOFIBZ-OLXJLDBKSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-5-15(6-2)8(3)11(20)14(22-15)19-7-16-10-12(19)17-9(4)18-13(10)21/h7-8,11,14,20H,5-6H2,1-4H3,(H,17,18,21)/t8-,11+,14+/m0/s1.
What are the key properties of 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one?
9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 306.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 136931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).