Structural Complex
Chemical ID: A5J
IUPAC Name: (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cncc([C@H]2CCCO2)c1
InChI: InChI=1S/C9H11NO/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9H,2,4,6H2/t9-/m1/s1
InChI Key: IBUONSLIKIBLPK-SECBINFHSA-N
Physiochemical Descriptor:
Formula: C10 H16 N3 O15 P3
Molecular weight: 511.166
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 7
Rotatable Bonds: 16
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
OpenEye OEToolkits 3.1.0.0 [[(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanyl-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N(c1c(nc(c(c1)C2CC(O)C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(O)O
InChI InChI 1.06 InChI=1S/C10H16N3O15P3/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,6-8,14H,2-3H2,(H,21,22)(H,23,24)(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey InChI 1.06 SSFAQPAFMQYBLI-XLPZGREQSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1nc(O)c(cc1[N+]([O-])=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES CACTVS 3.385 Nc1nc(O)c(cc1[N+]([O-])=O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c(nc(c1[N+](=O)[O-])N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c(nc(c1[N+](=O)[O-])N)O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
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