7K8

[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Created: 2016-11-03
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count3
Bond Count38
Aromatic Bond Count0
2D diagram of 7K8
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Chemical Component Summary

Name[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FormulaC9 H16 N3 O8 P
Molecular Weight325.212
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385ON=C1CCN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1
SMILESOpenEye OEToolkits2.0.6C1CN(C(=O)NC1=NO)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILESCACTVS3.385 O\N=C\1CCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N\1
Canonical SMILESOpenEye OEToolkits2.0.6 C\1CN(C(=O)N/C1=N/O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C9H16N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h5-6,8,13,15H,1-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1
InChIKeyInChI1.03 BXCKTJBMNGLVHU-SHYZEUOFSA-N

Related Resource References

Resource NameReference
PubChem 137348631