biotin-36-dUTP
Basic information
- CAS
145396-04-9- Standard SMILES
O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O- InChIKey
XCTWELOHSVXDPX-UHFFFAOYSA-N- Molecular formula
- C46H78N7O24P3S
- Average molar mass
- 1,238.1 g/mol
- Monoisotopic mass
- 1,237.40317855
Overview
structure given in first source
Names & identifiers
- Preferred name
- biotin-36-dUTP
- IUPAC
- [[5-[2,4-dioxo-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- English name
- [[[5-[2,4-dioxo-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(7-oxo-3-thia-6,8-diaz abicyclo[3.3.0]oct-2-yl)pentanoylamino]hexanoylamino]hexanoylamino]eth oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrimidin-1-yl]-3-h ydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]o xyphosphonic acid
- Molecular formula
- C46H78N7O24P3S
- Molecular weight
- 1238.13
Names & synonyms
Biotin-36-dutp145396-04-9RefChem:119880Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-(41-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-23,30,37-trioxo-4,7,10,13,16,19-hexaoxa-22,29,36-triazahentetracont-1-yn-1-yl)-, (3aS-(3aalpha,4beta,6aalpha))-Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-[41-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-23,30,37-trioxo-4,7,10,13,16,19-hexaoxa-22,29,36-triazahentetracont-1-yn-1-yl]-, [3aS-(3aα,4β,6aα)]- (9CI)[[[5-[2,4-dioxo-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(7-oxo-3-thia-6,8-diaz abicyclo[3.3.0]oct-2-yl)pentanoylamino]hexanoylamino]hexanoylamino]eth oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrimidin-1-yl]-3-h ydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]o xyphosphonic acid
Database identifiers
- CAS
145396-04-9
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 448 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 45
- Heavy atoms
- 81
- Formal charge
- 0
- Complexity
- 2,260
Physicochemical properties
- Density
- 1.467 · 1.467±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.973 · 0.973±0.50(predicted)
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Compound notes
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