Structural Complex
Chemical ID: SGT
IUPAC Name: 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: S=c1[nH]cnc2c1ncn2[C@H]1CCCO1
InChI: InChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)/t6-/m1/s1
InChI Key: DXIBRFHEZZOPFH-ZCFIWIBFSA-N
Physiochemical Descriptor:
Formula: C10 H16 N5 O12 P3 S
Molecular weight: 523.247
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 7
Rotatable Bonds: 14
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-sulfanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O
InChI InChI 1.03 InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1
InChIKey InChI 1.03 BXZRFHUVVWIHMV-KVQBGUIXSA-N
SMILES_CANONICAL CACTVS 3.385 NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N
Chemical Database Mapping
Database Reference ID
PubChem 3000543
SureChEMBL SCHEMBL4371131
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