(Q76755424)

English

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

chemical compound

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type of chemical entity

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subclass of

chemical compound

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mass

562.2173809439998 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

2-[[(3aS,4R,6S,6aR)-4-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₂F₂N₆O₄S

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canonical SMILES

CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C4OC(C)(C)OC43)c2n1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F

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Identifiers

InChI

InChI=1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1

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InChIKey

WLEOHEIRUFTYCF-FYEBJQQMSA-N

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PubChem CID

67289290

1 reference

matched by identifier from

InChIKey

WLEOHEIRUFTYCF-FYEBJQQMSA-N

SureChEMBL ID

SCHEMBL2133472

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

WLEOHEIRUFTYCF-FYEBJQQMSA-N

1 reference

1 reference

matched by identifier from

InChIKey

WLEOHEIRUFTYCF-FYEBJQQMSA-N

(Q76755424)

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

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