1′-Deazo-Thiamin Diphosphate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Organic pyrophosphates

Organic compounds

Organooxygen compounds

Organic oxoanionic compounds

Organic pyrophosphates

Calculated Property

kind Value Source
logP -0.88 ALOGPS
logS -3.5 ALOGPS
Water Solubility 1.57e-01 g/l ALOGPS
logP -5.6 ChemAxon
IUPAC Name 3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium ChemAxon
Traditional IUPAC Name 1′-deazo-thiamin diphosphate ChemAxon
Molecular Weight 423.318 ChemAxon
Monoisotopic Weight 423.041893691 ChemAxon
SMILES CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N ChemAxon
Molecular Formula C13H19N3O7P2S ChemAxon
InChI InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21) ChemAxon
InChIKey InChIKey=JHNXLHRDUXBCJW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 158.91 ChemAxon
Refractivity 95.17 ChemAxon
Polarizability 36.48 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 1.78 ChemAxon
pKa (strongest basic) 6.98 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon