3CU

CASUARINE

Created:2008-03-28
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count6
Bond Count30
Aromatic Bond Count0
2D diagram of 3CU

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Chemical Component Summary

NameCASUARINE
Synonyms(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
Systematic Name (OpenEye OEToolkits)(1R,2R,3R,4S,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
FormulaC8 H15 N O5
Molecular Weight205.208
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C(O)C1N(C(C(O)C1O)CO)C2
SMILESCACTVS3.341OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12
SMILESOpenEye OEToolkits1.5.0C1C(C(C2N1C(C(C2O)O)CO)O)O
Canonical SMILESCACTVS3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O
InChIInChI1.03 InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1
InChIKeyInChI1.03 AXTGOJVKRHFYBT-XAZAIFFQSA-N

Related Resource References

Resource NameReference
PubChem 9859098
CCDC/CSD YERKAH