4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol
PubChem CID: 443199
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| Compound Synonyms | 4-CDP-2-C-methyl-D-erythritol, 263016-94-0, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol, FB44VKC5JD, [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate, CHEBI:16578, CDP-methyl-D-erythritol, cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}, 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(((hydroxy((2R,3S)-2,3,4-trihydroxy-3-methylbutoxy)phosphoryl phosphonato)oxy)methyl)oxolan-2-yl)-4-imino-1,4-dihydropyrimidin-2-olate, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl phosphonato}oxy)methyl]oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate, SCHEMBL254288, CHEMBL1231708, DTXSID50332065, DB03687, PD059566, NS00070430, Q2715091, Cytidine 5'-(trihydrogen diphosphate), P'-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] ester, {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy(2,3,4-trihydroxy-3-methylbutoxy)phosphoryl]oxy})phosphinic acid, 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl]oxy}phosphoryl]oxy}phosphoryl]cytidine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 271.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1C1CCCC1 |
| Np Classifier Class | Aminosugars |
| Deep Smiles | OC[C@@][C@@H]COP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncccnc6=O)))N))))))))))O)))O))))O))O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Pyrimidine nucleotides |
| Description | 4-diphosphocytidyl-2-c-methyl-d-erythritol is a member of the class of compounds known as pyrimidine ribonucleoside diphosphates. Pyrimidine ribonucleoside diphosphates are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. 4-diphosphocytidyl-2-c-methyl-d-erythritol is soluble (in water) and a moderately acidic compound (based on its pKa). 4-diphosphocytidyl-2-c-methyl-d-erythritol can be found in a number of food items such as pepper (c. chinense), pistachio, chestnut, and lupine, which makes 4-diphosphocytidyl-2-c-methyl-d-erythritol a potential biomarker for the consumption of these food products. 4-diphosphocytidyl-2-c-methyl-d-erythritol may be a unique E.coli metabolite. |
| Scaffold Graph Node Level | OC1NCCCN1C1CCCO1 |
| Classyfire Subclass | Pyrimidine ribonucleotides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate |
| Class | Pyrimidine nucleotides |
| Veber Rule | False |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | -5.7 |
| Superclass | Nucleosides, nucleotides, and analogues |
| Subclass | Pyrimidine ribonucleotides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H25N3O14P2 |
| Scaffold Graph Node Bond Level | O=c1ncccn1C1CCCO1 |
| Inchi Key | YFAUKWZNPVBCFF-XHIBXCGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 4-cytidine 5-diphospho-2-c-methyl-d-erythritol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, COP(=O)(O)OP(=O)(O)OC, c=O, cN, cn(c)C, cnc |
| Compound Name | 4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol |
| Kingdom | Organic compounds |
| Exact Mass | 521.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 521.081 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 521.309 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1 |
| Smiles | C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Pyrimidine ribonucleoside diphosphates |
| Np Classifier Superclass | Aminosugars and aminoglycosides |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16828818