3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione

C9H8N4O2S — CID 169487336

IUPAC3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C#CCS)nc21
InChIInChI=1S/C9H8N4O2S/c1-13-7-6(8(14)12-9(13)15)10-5(11-7)3-2-4-16/h16H,4H2,1H3,(H,10,11)(H,12,14,15)
InChIKeyVPZKOXOQSZGNLS-UHFFFAOYSA-N
MW236.26 g/mol
LogP-0.77
Rot. Bonds

About 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione

3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione (PubChem CID 169487336) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
PubChem CID169487336
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C#CCS)nc21
InChIInChI=1S/C9H8N4O2S/c1-13-7-6(8(14)12-9(13)15)10-5(11-7)3-2-4-16/h16H,4H2,1H3,(H,10,11)(H,12,14,15)
InChIKeyVPZKOXOQSZGNLS-UHFFFAOYSA-N
XLogP-0.77
TPSA83.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 170498215
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
CID 103222502

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione (CID 169487336) is 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(C#CCS)nc21.
What is the InChIKey of 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione?
The InChIKey is VPZKOXOQSZGNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-13-7-6(8(14)12-9(13)15)10-5(11-7)3-2-4-16/h16H,4H2,1H3,(H,10,11)(H,12,14,15).
What are the key properties of 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione?
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione has a molecular weight of 236.26 g/mol, XLogP of -0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione is sourced from PubChem (CID 169487336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).