Nicotinamide Adenine Dinucleotide Acetone Adduct

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as (5′->5′)-dinucleotides. These are dinucleotides where the two bases are connected via a (5′->5′)-phosphodiester linkage.

(5′->5′)-dinucleotides

Organic compounds

Nucleosides, nucleotides, and analogues

(5′->5′)-dinucleotides

Calculated Property

kind Value Source
logP -0.83 ALOGPS
logS -2.7 ALOGPS
Water Solubility 1.70e+00 g/l ALOGPS
logP -10 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-carbamoyl-4-(2-oxopropyl)-1λ⁵-pyridin-1-ylium ChemAxon
Traditional IUPAC Name 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]-3-carbamoyl-4-(2-oxopropyl)-1λ⁵-pyridin-1-ylium ChemAxon
Molecular Weight 719.4884 ChemAxon
Monoisotopic Weight 719.135336381 ChemAxon
SMILES CC(=O)CC1=CC=[N+](C=C1C(N)=O)[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 C24H31N7O15P2 ChemAxon
InChI InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18+,19+,23+,24+/m0/s1 ChemAxon
InChIKey InChIKey=SGHBFOOIAAJJMI-GHBUABFFSA-N ChemAxon
Polar Surface Area (PSA) 338.16 ChemAxon
Refractivity 155.73 ChemAxon
Polarizability 63.53 ChemAxon
Rotatable Bond Count 13 ChemAxon
H Bond Acceptor Count 16 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) -7 ChemAxon
pKa (strongest basic) 5 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon