[(2R,3S,4R,5R)-5-(4-acetonyl-3-carbamoyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
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Identification
- Generic Name
- [(2R,3S,4R,5R)-5-(4-acetonyl-3-carbamoyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
- DrugBank Accession Number
- DB02732
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 719.4884
Monoisotopic: 719.135336381 - Chemical Formula
- C24H31N7O15P2
- Synonyms
- Nicotinamide adenine dinucleotide acetone adduct
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- 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.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine nucleotide sugars / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / Nicotinamides show 19 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 45 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SGHBFOOIAAJJMI-YDKVLQLQSA-N
- 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-/m1/s1
- IUPAC Name
- 1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,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)-1lambda5-pyridin-1-ylium
- SMILES
- [H]N([H])C(=O)C1=C(CC(C)=O)C=C[N+](=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.7 mg/mL ALOGPS logP -0.83 ALOGPS logP -10 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 338.16 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 155.73 m3·mol-1 Chemaxon Polarizability 64.38 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8623 Blood Brain Barrier + 0.6392 Caco-2 permeable - 0.7154 P-glycoprotein substrate Substrate 0.5287 P-glycoprotein inhibitor I Non-inhibitor 0.8663 P-glycoprotein inhibitor II Non-inhibitor 0.9527 Renal organic cation transporter Non-inhibitor 0.9518 CYP450 2C9 substrate Non-substrate 0.801 CYP450 2D6 substrate Non-substrate 0.8379 CYP450 3A4 substrate Substrate 0.5265 CYP450 1A2 substrate Non-inhibitor 0.8832 CYP450 2C9 inhibitor Non-inhibitor 0.8808 CYP450 2D6 inhibitor Non-inhibitor 0.886 CYP450 2C19 inhibitor Non-inhibitor 0.8682 CYP450 3A4 inhibitor Non-inhibitor 0.8341 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8987 Ames test Non AMES toxic 0.83 Carcinogenicity Non-carcinogens 0.9016 Biodegradation Not ready biodegradable 0.969 Rat acute toxicity 2.5961 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9744 hERG inhibition (predictor II) Non-inhibitor 0.6579
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 237.77237 predictedDeepCCS 1.0 (2019) [M+H]+ 239.49657 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.82632 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45