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

C12H14N4O4S — CID 136931458

IUPAC9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CS[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-5-14-9-6(10(19)15-5)13-4-16(9)11-7-8(18)12(2-17,20-11)3-21-7/h4,7-8,11,17-18H,2-3H2,1H3,(H,14,15,19)/t7-,8+,11-,12+/m1/s1
InChIKeyZFHJYBRIMGRAFX-FCMYFTRRSA-N
MW310.34 g/mol
LogP-0.84
Rot. Bonds2

About 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

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 (PubChem CID 136931458) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
PubChem CID136931458
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CS[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-5-14-9-6(10(19)15-5)13-4-16(9)11-7-8(18)12(2-17,20-11)3-21-7/h4,7-8,11,17-18H,2-3H2,1H3,(H,14,15,19)/t7-,8+,11-,12+/m1/s1
InChIKeyZFHJYBRIMGRAFX-FCMYFTRRSA-N
XLogP-0.84
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136931460
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
CID 167637273
CID 167637273
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
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-[(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,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
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)-7-hydroxy-1-(hydroxymethyl)-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)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one (CID 136931458) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CS[C@@H]2[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ZFHJYBRIMGRAFX-FCMYFTRRSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-5-14-9-6(10(19)15-5)13-4-16(9)11-7-8(18)12(2-17,20-11)3-21-7/h4,7-8,11,17-18H,2-3H2,1H3,(H,14,15,19)/t7-,8+,11-,12+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 310.34 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136931458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).