Riboprine
PubChem CID: 24405
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| Compound Synonyms | 7724-76-7, Riboprine, N6-(3-Methyl-2-butenyl)adenosine, N6-Isopentenyladenosine, Isopentenyladenosine, 2iPA, Riboprina, N6-(2-Isopentenyl)adenosine, Isopentenyladenosine riboside, ADENOSINE, N-(3-METHYL-2-BUTENYL)-, Riboprinum, 2-IPA, 6-(gamma,gamma-Dimethylallylamino)purine riboside, N-(3-Methyl-2-butenyl)adenosine, Isopentenyl adenosine, 6-(3-Methyl-2-butenylamino)purine riboside, N6-ISOPENTENYLADENOSINE-D6, Dimethylallyladenosine, N-(3-methylbut-2-en-1-yl)adenosine, Isopentenyl adenine riboside, NSC-105546, 8EU82FAZ5J, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol, N6-(2-isopentenyl)-adenosine, DTXSID1057828, N(6)-(2-isopentenyl)adenosine, CHEBI:62881, N-(3-methylbut-2-enyl)adenosine, N(6)-(3-methyl-2-butenyl)adenosine, N(6)-(Delta(2)-isopentenyl)adenosine, SQ 22558, ZK 20 242, 6-(3,3-Dimethylallylamino)-9-(b-D-ribofuranosyl)purine, Riboprine [USAN:INN], Riboprinum [INN-Latin], 6-N-((3-Methyl-2-butenyl)amino)-9-.beta.-D-ribofuranosyl-9H-purine, MFCD00005741, Riboprina [INN-Spanish], 2iP Riboside, (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol, i6a, N(sup 6)-Isopentenyladenosine, N(sup 6)-Dimethylallyladenosine, EINECS 231-771-3, N(sup 6)-(2-Isopentenyl)adenosine, UNII-8EU82FAZ5J, NSC 105546, Riboprin, N(sup 6)-(delta(sup 2)-Isopentenyl)adenosine, Ribosyl-deoxyzeatin, ZIR, RIBOPRINE [INN], 6-N-((3-Methyl-2-butenyl)amino)-9beta-D-ribofuranosylpurine, 9beta-D-Ribofuranosyl-9H-purine, N-(3-methyl-2-butenylamino)-, Riboprine (USAN/INN), N6-Dimethylallyladenosine, RIBOPRINE [USAN], 6-N-((3-Methyl-2-butenyl)amino)-9-beta-D-ribofuranosyl-9H-purine, SCHEMBL4599, 6-N-((3-Methyl-2-butenyl)amino)-9.beta.-D-ribofuranosylpurine, CHEMBL452867, DTXCID2031617, Tox21_113776, AKOS016009606, CS-W011925, DB11933, DS-5147, HY-W011209, ND08001, NCGC00253650-01, BP-58623, adenosine, N(6)-(3-methyl-2-butenyl)-, Adenosine, N-(3-methyl-2-buten-1-yl)-, CAS-7724-76-7, 2iP Riboside, N6-(2-Isopentenyl)adenosine, N6-(.DELTA.2-Isopentenyl)adenine riboside, N6-(3,3-Dimethylallylamino)purine riboside, N6-(.gamma.,.gamma.-Dimethylallyl)adenosine, NS00037896, D05726, Q973089, SR-01000883994, SR-01000883994-1, 6-( gamma , gamma -Dimethylallylamino)purine riboside, N6-(, currency2-isopentenyl)adenosine pound IPA), (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(3-methylbut-2-enylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC2C1CCCC1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NCC=CC)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Purine nucleosides |
| Description | Riboprine, also known as isopentenyladenosine or ipa, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Riboprine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Riboprine can be found in a number of food items such as peppermint, chinese mustard, custard apple, and green bean, which makes riboprine a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1COC(N2CNC3CNCNC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P04406, n.a., P14324, Q16236, P19838 |
| Iupac Name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21N5O4 |
| Scaffold Graph Node Bond Level | c1ncc2ncn(C3CCCO3)c2n1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USVMJSALORZVDV-SDBHATRESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.071 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.503 |
| Synonyms | isopentenyladenosine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC, cNC, cn(c)C, cnc |
| Compound Name | Riboprine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.159 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 335.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5660568 |
| Inchi | InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 |
| Smiles | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Composita (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isodon Wightii (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16665334