8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione

C9H12N4O4S — CID 170820689

IUPAC8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CS)nc21
InChIInChI=1S/C9H12N4O4S/c1-13-7-4(8(16)12-9(13)17)10-6(11-7)5(15)3(14)2-18/h3,5,14-15,18H,2H2,1H3,(H,10,11)(H,12,16,17)
InChIKeyQXYQWCSYDVRIGL-UHFFFAOYSA-N
MW272.29 g/mol
LogP-1.73
Rot. Bonds3

About 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione

8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 170820689) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
PubChem CID170820689
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CS)nc21
InChIInChI=1S/C9H12N4O4S/c1-13-7-4(8(16)12-9(13)17)10-6(11-7)5(15)3(14)2-18/h3,5,14-15,18H,2H2,1H3,(H,10,11)(H,12,16,17)
InChIKeyQXYQWCSYDVRIGL-UHFFFAOYSA-N
XLogP-1.73
TPSA124.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
CID 171899987
2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
CID 170824769
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
CID 169487336
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
CID 170480902

Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione (CID 170820689) is 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CS)nc21.
What is the InChIKey of 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is QXYQWCSYDVRIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-13-7-4(8(16)12-9(13)17)10-6(11-7)5(15)3(14)2-18/h3,5,14-15,18H,2H2,1H3,(H,10,11)(H,12,16,17).
What are the key properties of 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione?
8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 272.29 g/mol, XLogP of -1.73, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 170820689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).