ISDA: 9SXI

A1JSF
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSF

IUPAC Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCCCC1)c1ccnc(-[n+]2ccn([C@H]3CC[C@@H](CO[PH](=O)O[PH](=O)OC[C@@H]4CC[C@H](n5cnc6cncnc65)O4)O3)c2)n1

InChI: InChI=1S/C29H37N9O8P2/c39-28(34-20-4-2-1-3-5-20)23-10-11-31-29(35-23)37-13-12-36(19-37)25-8-6-21(44-25)15-42-47(40)46-48(41)43-16-22-7-9-26(45-22)38-18-33-24-14-30-17-32-27(24)38/h10-14,17-22,25-26,47-48H,1-9,15-16H2/p+1/t21-,22-,25+,26+/m0/s1

InChI Key: LSOSSGLLTATZRA-CNXCYTMISA-O

Physiochemical Descriptor:

Formula: C32 H43 F3 N11 O14 P2

Molecular weight: 924.692

Hydrogen Bond Acceptor: 23

Hydrogen Bond Donor: 9

Rotatable Bonds: 23

Heavy Atoms: 62

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[3-[4-methyl-6-[[4-[2,2,2-tris(fluoranyl)ethylamino]cyclohexyl]carbamoyl]pyrimidin-2-yl]imidazol-3-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H42F3N11O14P2/c1-15-8-18(28(51)42-17-4-2-16(3-5-17)37-11-32(33,34)35)43-31(41-15)45-7-6-44(14-45)29-24(49)22(47)19(58-29)9-56-61(52,53)60-62(54,55)57-10-20-23(48)25(50)30(59-20)46-13-40-21-26(36)38-12-39-27(21)46/h6-8,12-14,16-17,19-20,22-25,29-30,37,47-50H,2-5,9-11H2,1H3,(H4-,36,38,39,42,51,52,53,54,55)/p+1/t16-,17-,19-,20-,22-,23-,24-,25-,29-,30-/m1/s1
InChIKey	InChI	1.06	GJVNDADRBKRXQI-CCOYQQLFSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(nc(n1)[n+]2ccn(c2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7CC[C@H](CC7)NCC(F)(F)F
SMILES	CACTVS	3.385	Cc1cc(nc(n1)[n+]2ccn(c2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)C(=O)N[CH]7CC[CH](CC7)NCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)[n+]2ccn(c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7CCC(CC7)NCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)[n+]2ccn(c2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7CCC(CC7)NCC(F)(F)F

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