2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
Basic information
- CAS
82331-12-2- Standard SMILES
Cn1c(=O)c2[nH]c(SCC(=O)O)nc2n(C)c1=O- InChIKey
POFPCVGHSQJKRW-UHFFFAOYSA-N- Molecular formula
- C9H10N4O4S
- Average molar mass
- 270.27 g/mol
- Monoisotopic mass
- 270.04227599
Names & identifiers
- Preferred name
- 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
- IUPAC
- 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetic acid
- English name
- 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetic acid
- Molecular formula
- C9H10N4O4S
- Molecular weight
- 270.27
Names & synonyms
82331-12-22-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetic acid2-((1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio)acetic acidNSC23591ChemDiv1_016650Acetic acid,2-[(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]-Oprea1_600221MLS004820192SCHEMBL22521857HMS634E18DTXSID30281961
Show more names
Acetic acid, 2-[(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]-
HDA33112NSC-23591AKOS000194383SMR003523768CS-0257708EN300-67596G21564SR-01000588634
Database identifiers
- CAS
82331-12-2- PubChem CID
- 229730
- DTXSID
DTXSID30281961
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 404
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Compound notes
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