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

C12H14N4O3S — CID 136931462

IUPAC9-[(1R,3R,4R,7R)-1-(deuteriomethyl)-7-hydroxy-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
SMILES[2H]C[C@@]12CS[C@@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@@H]2O
InChIInChI=1S/C12H14N4O3S/c1-5-14-9-6(10(18)15-5)13-4-16(9)11-7-8(17)12(2,19-11)3-20-7/h4,7-8,11,17H,3H2,1-2H3,(H,14,15,18)/t7-,8+,11-,12+/m1/s1/i2D
InChIKeyWTRPHBKZXBNJMM-PMTVUTCOSA-N
MW295.34 g/mol
LogP0.19
Rot. Bonds2

About 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

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 (PubChem CID 136931462) has the molecular formula C12H14N4O3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(1R,3R,4R,7R)-1-(deuteriomethyl)-7-hydroxy-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
PubChem CID136931462
Molecular FormulaC12H14N4O3S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name9-[(1R,3R,4R,7R)-1-(deuteriomethyl)-7-hydroxy-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
SMILES[2H]C[C@@]12CS[C@@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@@H]2O
InChIInChI=1S/C12H14N4O3S/c1-5-14-9-6(10(18)15-5)13-4-16(9)11-7-8(17)12(2,19-11)3-20-7/h4,7-8,11,17H,3H2,1-2H3,(H,14,15,18)/t7-,8+,11-,12+/m1/s1/i2D
InChIKeyWTRPHBKZXBNJMM-PMTVUTCOSA-N
XLogP0.19
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136931460
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
2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
CID 170975337
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
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
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-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136506722
[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136506727
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C[C@@]12CS[C@@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is WTRPHBKZXBNJMM-PMTVUTCOSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-5-14-9-6(10(18)15-5)13-4-16(9)11-7-8(17)12(2,19-11)3-20-7/h4,7-8,11,17H,3H2,1-2H3,(H,14,15,18)/t7-,8+,11-,12+/m1/s1/i2D.
What are the key properties of 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?
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 has a molecular weight of 295.34 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136931462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).