8P5

azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

Created: 2017-02-16
Last modified:  2017-03-01

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Chemical Details

Formal Charge1
Atom Count45
Chiral Atom Count7
Bond Count46
Aromatic Bond Count0
2D diagram of 8P5
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Chemical Component Summary

Nameazanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium
Systematic Name (OpenEye OEToolkits)azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium
FormulaC13 H23 N4 O5
Molecular Weight315.346
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N
SMILESOpenEye OEToolkits2.0.6C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N
Canonical SMILESOpenEye OEToolkits2.0.6 C(CCN=[N+]=N)CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChIInChI1.03 InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1
InChIKeyInChI1.03 AGQBRQFVJQUDGP-MQOZHFKUSA-O

Related Resource References

Resource NameReference
PubChem 124219469