MRS4062   Click here for help

GtoPdb Ligand ID: 4044

Synonyms: MRS 4062 | MRS-4062 | N4-phenylpropoxycytidine-5'-triphosphate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 7
Rotatable bonds 13
Topological polar surface area 282.53
Molecular weight 617.06
XLogP -2.93
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(O)C(OC1n1ccc(=NOCCCc2ccccc2)[nH]c1=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc/c(=N/OCCCc2ccccc2)/[nH]c1=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C18H26N3O15P3/c22-15-13(11-33-38(28,29)36-39(30,31)35-37(25,26)27)34-17(16(15)23)21-9-8-14(19-18(21)24)20-32-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15-17,22-23H,4,7,10-11H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t13-,15-,16-,17-/m1/s1
InChI Key FAYLMQPZASAIOS-MWQQHZPXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms Click here for help
MRS 4062 | MRS-4062 | N4-phenylpropoxycytidine-5'-triphosphate
Database Links Click here for help
GtoPdb PubChem SID 178100868
PubChem CID 53262902
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