3I2

D-3-deoxy-myo-inositol 1,4,6-trisphosphate

Created:	2023-07-12
Last modified:	2024-02-28

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1 entries where 3I2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	5
Bond Count	38
Aromatic Bond Count	0

2D diagram of 3I2

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Chemical Component Summary
Name	D-3-deoxy-myo-inositol 1,4,6-trisphosphate
Synonyms	[(1R,2S,3R,4R,5R)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{S},3~{R},4~{R},5~{R})-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Formula	C₆ H₁₅ O₁₄ P₃
Molecular Weight	404.096
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI	InChI	1.06	InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5-,6-/m1/s1
InChIKey	InChI	1.06	GHYKQXTYUPPQMF-VFUOTHLCSA-N

Related Resource References

Resource Name	Reference
PubChem	11200515

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