(Q76009697)

English

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

548.12680687 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₁₈H₂₅N₆O₁₂P

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canonical SMILES

Nc1ccn(C2OC(COP(=O)(O)OC3C(CO)OC(n4ccc(N)nc4=O)C3O)C(O)C2O)c(=O)n1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)CO)O)O

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Identifiers

InChI

InChI=1S/C18H25N6O12P/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

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InChIKey

PTLMIIUMLITBQT-NCOIDOBVSA-N

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CAS Registry Number

2536-99-4

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

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mapping relation type

exact match

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stated in

ChEBI release 2022-06-13

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(Q76009697)

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

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