Pterin Cytosine Dinucleotide
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Identification
- Generic Name
- Pterin Cytosine Dinucleotide
- DrugBank Accession Number
- DB03300
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 700.53
Monoisotopic: 700.053599273 - Chemical Formula
- C19H26N8O13P2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldehyde oxidoreductase Not Available Desulfovibrio desulfuricans - 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
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- 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 molybdopterin dinucleotides. These are a dinucleotide that is made up of a molybdopterin and a purine or pyrimidine base linked to each other through a phosphate chain.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Molybdopterin dinucleotides
- Sub Class
- Not Available
- Direct Parent
- Molybdopterin dinucleotides
- Alternative Parents
- Pyrimidine ribonucleoside diphosphates / Molybdopterins / Pyranopterins and derivatives / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Secondary alkylarylamines / Monoalkyl phosphates show 17 more
- Substituents
- 1,2-diol / Alcohol / Alkyl phosphate / Alkylthiol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound show 38 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- molybdopterin dinucleotide, molybdopterins (CHEBI:43955)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WKSPNQYEWZEMMI-FEFZDOOUSA-N
- InChI
- InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1
- IUPAC Name
- {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- SMILES
- [H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3
References
- General References
- Not Available
- External Links
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 0.765 mg/mL ALOGPS logP -0.57 ALOGPS logP -4.3 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) -0.032 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 311.44 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 160.6 m3·mol-1 Chemaxon Polarizability 61.05 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 - 0.7029 Blood Brain Barrier + 0.6719 Caco-2 permeable - 0.6778 P-glycoprotein substrate Non-substrate 0.5252 P-glycoprotein inhibitor I Non-inhibitor 0.8024 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.9257 CYP450 2C9 substrate Non-substrate 0.7858 CYP450 2D6 substrate Non-substrate 0.8213 CYP450 3A4 substrate Non-substrate 0.5279 CYP450 1A2 substrate Non-inhibitor 0.7572 CYP450 2C9 inhibitor Non-inhibitor 0.7978 CYP450 2D6 inhibitor Non-inhibitor 0.8786 CYP450 2C19 inhibitor Non-inhibitor 0.8033 CYP450 3A4 inhibitor Non-inhibitor 0.674 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8749 Ames test Non AMES toxic 0.7703 Carcinogenicity Non-carcinogens 0.8564 Biodegradation Not ready biodegradable 0.996 Rat acute toxicity 2.5799 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9678 hERG inhibition (predictor II) Non-inhibitor 0.5062
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.32034 predictedDeepCCS 1.0 (2019) [M+H]+ 179.15358 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.68846 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAldehyde oxidoreductase
- Kind
- Protein
- Organism
- Desulfovibrio desulfuricans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- MOD
- Uniprot ID
- Q9REC4
- Uniprot Name
- Aldehyde oxidoreductase
- Molecular Weight
- 97903.96 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52