53M

(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one

Created: 2015-07-22
Last modified:  2015-12-16

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count3
Bond Count48
Aromatic Bond Count6
2D diagram of 53M
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Chemical Component Summary

Name(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one
Systematic Name (OpenEye OEToolkits)(2R,4S,4aS)-2,4-dimethyl-8-nitro-4',6'-bis(oxidanyl)spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2'-one
FormulaC17 H18 N4 O6
Molecular Weight374.348
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O
SMILESCACTVS3.385C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)N=C3O)O
SMILESOpenEye OEToolkits1.9.2CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=NC(=O)N=C4O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.385 C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)N=C3O)O
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1CN2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=NC(=O)N=C4O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
InChIKeyInChI1.03 DJZPHYIXNUOVJU-VYUIOLGVSA-N

Related Resource References

Resource NameReference
PubChem 7298502
ChEMBL CHEMBL1276314