3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Purine nucleotide sugars

Organic compounds

Nucleosides, nucleotides, and analogues

Purine nucleotides

Purine nucleotide sugars

Calculated Property

kind Value Source
logP -1.7 ALOGPS
logS -2.5 ALOGPS
Water Solubility 2.21e+00 g/l ALOGPS
logP -14 ChemAxon
IUPAC Name 1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1λ⁵-pyridin-1-ylium ChemAxon
Traditional IUPAC Name 3-(aminomethyl)-1-[(2R,3R,4R,5S)-5-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ⁵-pyridin-1-ylium ChemAxon
Molecular Weight 649.4416 ChemAxon
Monoisotopic Weight 649.129857073 ChemAxon
SMILES NCC1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C21H29N7O13P2 ChemAxon
InChI InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16+,17+,20+,21+/m0/s1 ChemAxon
InChIKey InChIKey=HMCRLFVYYFBZEZ-OQSIOIOUSA-N ChemAxon
Polar Surface Area (PSA) 304.02 ChemAxon
Refractivity 140.27 ChemAxon
Polarizability 57.39 ChemAxon
Rotatable Bond Count 11 ChemAxon
H Bond Acceptor Count 15 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 1.86 ChemAxon
pKa (strongest basic) 8.49 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon