Thiooratin
Basic information
- CAS
59785-18-1- Standard SMILES
C/C(=C(\CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N.O=C(O)c1cc(=O)[nH]c(=O)[nH]1- InChIKey
LIYFBDGGGCTZEW-NHBDOSFLSA-N- Molecular formula
- C29H38N10O8S2
- Average molar mass
- 718.8 g/mol
- Monoisotopic mass
- 718.23155056
Overview
orotic acid moiety important
Names & identifiers
- Preferred name
- Thiooratin
- IUPAC
- N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Names & synonyms
ThiooratinThiaminedisulfide monoorotate59785-18-1RefChem:189592N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Database identifiers
- CAS
59785-18-1- PubChem CID
- 3085167
Properties
Computed structural properties
- Topological polar surface area
- 331 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 14
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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