biotin-19-SS-dUTP
Basic information
- CAS
104142-46-3- Standard SMILES
O=C(CCSSCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC/C=C/c1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O- InChIKey
BVFVAYBZGIQMFG-VOTSOKGWSA-N- Molecular formula
- C33H54N7O18P3S3
- Average molar mass
- 1,025.9 g/mol
- Monoisotopic mass
- 1,025.19003241
Overview
structure given in first source
Names & identifiers
- Preferred name
- biotin-19-SS-dUTP
- IUPAC
- [[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- English name
- [[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(7-oxo-3-thia-6,8-diazabicyclo[3. 3.0]oct-2-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylami no]prop-1-enyl]pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-p hosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
- Molecular formula
- C33H54N7O18P3S3
- Molecular weight
- 1025.934243
Names & synonyms
Biotin-19-SS-dutpBio-19-SS-dutp104142-46-3RefChem:119877Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-(24-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-5,13,20-trioxo-8,9-dithia-4,12,19-triazatetratetracos-1-en-1-yl)-Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-[24-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-5,13,20-trioxo-8,9-dithia-4,12,19-triazatetracos-1-en-1-yl]-, [3aS-(3aα,4β,6aα)]- (9CI)[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate[[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(7-oxo-3-thia-6,8-diazabicyclo[3. 3.0]oct-2-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylami no]prop-1-enyl]pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-p hosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
Properties
Computed structural properties
- XLogP
- -4.6
- Topological polar surface area
- 443 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 29
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,880
Physicochemical properties
- Density
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- pka
- 0.97 · 0.97±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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