Pterin Cytosine Dinucleotide

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
TargetActionsOrganism
UAldehyde oxidoreductaseNot AvailableDesulfovibrio 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
PubChem Compound
4369128
PubChem Substance
46505096
ChemSpider
3571832
ChEBI
43955
ZINC
ZINC000195757082
PDBe Ligand
MCN

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.765 mg/mLALOGPS
logP-0.57ALOGPS
logP-4.3Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)1.86Chemaxon
pKa (Strongest Basic)-0.032Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area311.44 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity160.6 m3·mol-1Chemaxon
Polarizability61.05 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7029
Blood Brain Barrier+0.6719
Caco-2 permeable-0.6778
P-glycoprotein substrateNon-substrate0.5252
P-glycoprotein inhibitor INon-inhibitor0.8024
P-glycoprotein inhibitor IINon-inhibitor0.9846
Renal organic cation transporterNon-inhibitor0.9257
CYP450 2C9 substrateNon-substrate0.7858
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateNon-substrate0.5279
CYP450 1A2 substrateNon-inhibitor0.7572
CYP450 2C9 inhibitorNon-inhibitor0.7978
CYP450 2D6 inhibitorNon-inhibitor0.8786
CYP450 2C19 inhibitorNon-inhibitor0.8033
CYP450 3A4 inhibitorNon-inhibitor0.674
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8749
Ames testNon AMES toxic0.7703
CarcinogenicityNon-carcinogens0.8564
BiodegradationNot ready biodegradable0.996
Rat acute toxicity2.5799 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9678
hERG inhibition (predictor II)Non-inhibitor0.5062
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0200000900-aef6b4f1d32d8bfff1f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000009000-d005cd2821934fbb5350
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h90-0411092400-f2193022d15856bbae9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0000009000-fe5283dac0fd4ead8b7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ika-0926000100-f7a312ba30d0bacb20d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-2404429000-21bf0a99a795b1285371
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.32034
predicted
DeepCCS 1.0 (2019)
[M+H]+179.15358
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.68846
predicted
DeepCCS 1.0 (2019)

Targets

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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