BioLiP

PDB

BioLiP

PDB CCD ID:

7L2

Number of entries in BioLiP:

Chemical formula:

C24 H34 N10 O17 P3 S

InChI:

InChI=1S/C24H33N10O17P3S/c1-24(2)48-14-9(47-21(15(14)49-24)34-7-32(3)11-17(34)29-23(26)31-19(11)38)5-45-53(41,42)51-54(43,55)50-52(39,40)44-4-8-12(35)13(36)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)37/h6-9,12-15,20-21,35-36H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43,55)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,54+/m1/s1

InChIKey:

DSKLYZYSTSOTOM-RGGYBXOHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C
OpenEye OEToolkits 2.0.6	CC1(OC2C(OC(C2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)OP(=O)(OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C
CACTVS 3.385	C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH]6OC(C)(C)O[CH]26)c7N=C(N)NC(=O)c17
CACTVS 3.385	C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17

Name:

[[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate