Structural Complex
Chemical ID: A1C5A
IUPAC Name: (5S)-2-amino-8-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}imidazo[1,2-a][1,3,5]triazin-4(8H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ncnc2n([C@H]3CCCO3)ccn12
InChI: InChI=1S/C9H10N4O2/c14-9-11-6-10-8-12(3-4-13(8)9)7-2-1-5-15-7/h3-4,6-7H,1-2,5H2/t7-/m1/s1
InChI Key: RYMFUZAZUPUDAH-SSDOTTSWSA-N
Physiochemical Descriptor:
Formula: C10 H16 N5 O14 P3
Molecular weight: 523.180
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 7
Rotatable Bonds: 15
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (5S)-2-amino-8-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}imidazo[1,2-a][1,3,5]triazin-4(8H)-one
OpenEye OEToolkits 3.1.0.0 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O
InChI InChI 1.06 InChI=1S/C10H16N5O14P3/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1
InChIKey InChI 1.06 IQZUXNWUNRGQBD-DBRKOABJSA-N
SMILES_CANONICAL CACTVS 3.385 NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1
SMILES CACTVS 3.385 NC1=NC(=O)N2C=CN([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C2=N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1=CN2C(=NC(=NC2=O)N)N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 C1=CN2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
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