ISDA: 9RRD

A1JIY
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIY

IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-cyclopropylpyridin-2-yl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cn([C@H]3CCO[C@@H](S[C@H](c4ncccc4C4CC4)C4CCCCC4)C3)nn2)cc1

InChI: InChI=1S/C28H34N4OS/c1-3-8-21(9-4-1)25-19-32(31-30-25)23-15-17-33-26(18-23)34-28(22-10-5-2-6-11-22)27-24(20-13-14-20)12-7-16-29-27/h1,3-4,7-9,12,16,19-20,22-23,26,28H,2,5-6,10-11,13-15,17-18H2/t23-,26-,28-/m0/s1

InChI Key: RPRPUMPTEMARCU-WSHBGFIESA-N

Physiochemical Descriptor:

Formula: C30 H33 F5 N4 O5 S

Molecular weight: 656.664

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-cyclopropylpyridin-2-yl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H33F5N4O5S/c1-43-26-24(39-13-20(37-38-39)16-11-18(31)22(33)19(32)12-16)25(41)21(14-40)44-28(26)45-27(29(42)6-8-30(34,35)9-7-29)23-17(15-4-5-15)3-2-10-36-23/h2-3,10-13,15,21,24-28,40-42H,4-9,14H2,1H3/t21-,24+,25+,26-,27-,28+/m1/s1
InChIKey	InChI	1.06	BEDZUMCFZKMSCG-FVHFCLPPSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](c4ncccc4C5CC5)C6(O)CCC(F)(F)CC6
SMILES	CACTVS	3.385	CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](c4ncccc4C5CC5)C6(O)CCC(F)(F)CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@H](c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F
SMILES	OpenEye OEToolkits	2.0.7	COC1C(C(C(OC1SC(c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F

Chemical Database Mapping

Database	Reference ID
PubChem	156068396

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