948

(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

Created:	2017-04-17
Last modified:	2017-08-09

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1 entries where 948 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	6
Bond Count	26
Aromatic Bond Count	0

2D diagram of 948

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Chemical Component Summary
Name	(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula	C₇ H₁₃ N O₄
Molecular Weight	175.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
SMILES	OpenEye OEToolkits	2.0.6	C(C1C2C(N2)C(C(C1O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2N[C@H]12
Canonical SMILES	OpenEye OEToolkits	2.0.6	C([C@H]1[C@@H]2[C@@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3+,4+,5+,6-,7-/m0/s1
InChIKey	InChI	1.03	GPIFFOGPRPKRHS-DRYVTRLFSA-N

Related Resource References

Resource Name	Reference
PubChem	89599365

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