N(6)-(4-Hydroxyisopentenyl)-2-methylthioadenosine
PubChem CID: 6440977
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| Compound Synonyms | 2-Methylthioribosylzeatin, 2-Methylthiozeatin riboside, 2-Methylthio-cis-ribozeatin, 26190-61-4, DTXSID501017778, 2-Methylthio-N(6)-(4-hydroxyisopentenyl)adenosine, N(6)-(4-Hydroxyisopentenyl)-2-methylthioadenosine, Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-2-(methylthio)-, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol, DTXCID801475959, (2R,3R,4S,5R)-2-(6-(((E)-4-Hydroxy-3-methylbut-2-en-1-yl)amino)-2-(methylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC2C1CCCC1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC/C=C/CNcncSC))ncc6ncn5[C@@H]O[C@@H][C@H][C@H]5O))O))CO)))))))))))))))))/C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Purine nucleosides |
| Scaffold Graph Node Level | C1COC(N2CNC3CNCNC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol |
| Veber Rule | False |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23N5O5S |
| Scaffold Graph Node Bond Level | c1ncc2ncn(C3CCCO3)c2n1 |
| Inchi Key | QEWSGVMSLPHELX-LECLTHIMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-methylthioribosylzeatin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, COC, cNC, cSC, cn(c)C, cnc |
| Compound Name | N(6)-(4-Hydroxyisopentenyl)-2-methylthioadenosine |
| Exact Mass | 397.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.142 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 397.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3+/t9-,11-,12-,15-/m1/s1 |
| Smiles | C/C(=C\CNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16665334