(Q82600137)

English

Bisammonium 4-amino-1-{(2xi)-5-O-[({[(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphinato}oxy)phosphinato]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one

group of stereoisomers with the chemical formula C₄₈H₉₁N₅O₁₅P₂

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

1,039.5986904719998 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₈H₉₁N₅O₁₅P₂

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)nc2O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC.N.N

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)C(O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.N.N

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C48H85N3O15P2.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56;;/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56);2*1H3/b19-17-,20-18-;;/t40-,41-,45+,46?,47-;;/m1../s1

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InChIKey

NECNTGAHQCHVGS-BQGZBBTBSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID00627933

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(Q82600137)

Bisammonium 4-amino-1-{(2xi)-5-O-[({[(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphinato}oxy)phosphinato]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one

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