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Reference substances

Reference substances

IUPAC name:
2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

Inventory

EC number:
468-100-0
EC name:
-
CAS number:
-
CAS number:
376608-74-1
Synonyms
Names:
Identifier:
IUPAC name
2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
Identifier:
IUPAC name
2-{[(3aR,4S,6R,6aS)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethanol
Identifier:
other: SMILES notation
CC1(C)O[C@@H]3[C@H](O1)[C@H](C[C@H]3Nc2nc(SCCC)nc(Cl)c2N)OCCO
Identifier:
other: InChl
InChI=1/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
2-[3aR, 4S, 6R, 6aS)-6-[(5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino]-2,2-dimethyltetrahydo-3aH-cyclopenta[d][1,3]dioxol-4-yloxy]ethanol

Molecular and structural information

Molecular formula:
C17H27ClN4O4S
Molecular weight:
>= 418.94
SMILES notation:
CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCO)C[C@H]2NC3=NC(SCCC)=NC(Cl)=C3N
InChl:
1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
Structural formula:
Chemical structure

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