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

C13H18N4O4 — CID 137282430

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)C2(C)C)c(=O)[nH]1
InChIInChI=1S/C13H18N4O4/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2,3)9(19)7(4-18)21-12/h5,7,9,12,18-19H,4H2,1-3H3,(H,15,16,20)/t7-,9-,12-/m1/s1
InChIKeyGOIFAOXITAKRAI-JWKOBGCHSA-N
MW294.31 g/mol
LogP-0.30
Rot. Bonds2

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

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 137282430) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
PubChem CID137282430
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)C2(C)C)c(=O)[nH]1
InChIInChI=1S/C13H18N4O4/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2,3)9(19)7(4-18)21-12/h5,7,9,12,18-19H,4H2,1-3H3,(H,15,16,20)/t7-,9-,12-/m1/s1
InChIKeyGOIFAOXITAKRAI-JWKOBGCHSA-N
XLogP-0.30
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 152893623
CID 167637273
CID 167637273
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
2-amino-9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 141262048
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one (CID 137282430) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)C2(C)C)c(=O)[nH]1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The InChIKey is GOIFAOXITAKRAI-JWKOBGCHSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2,3)9(19)7(4-18)21-12/h5,7,9,12,18-19H,4H2,1-3H3,(H,15,16,20)/t7-,9-,12-/m1/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 294.31 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 137282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).