2IP

D-MYO-INOSITOL-1,4-BISPHOSPHATE

Created: 2001-03-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count4
Bond Count34
Aromatic Bond Count0
2D diagram of 2IP
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Chemical Component Summary

NameD-MYO-INOSITOL-1,4-BISPHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate
FormulaC6 H14 O12 P2
Molecular Weight340.116
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O
SMILESCACTVS3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.341 O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 [C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1
InChIKeyInChI1.03 PELZSPZCXGTUMR-GTTIYYRPSA-N

Drug Info: DrugBank

DrugBank IDDB03158 
NameD-Myo-Inositol-1,4-Bisphosphate
Groups experimental
SynonymsD-Myo-Inositol-1,4-Bisphosphate
CAS number47055-78-7

Drug Targets

NameTarget SequencePharmacological ActionActions
Type II inositol 1,4,5-trisphosphate 5-phosphataseMDQSVAIQETLAEGEYCVIAVQGVLCEGDSRQSRLLGLVRYRLEHGGQEH...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682