1-Methylguanine
PubChem CID: 70315
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| Compound Synonyms | 1-Methylguanine, 938-85-2, N1-Methylguanine, Guanine, 1-methyl-, 2-amino-1-methyl-7H-purin-6-one, 2-Amino-1-methyl-1,7-dihydro-6H-purin-6-one, 2-amino-1-methyl-1,9-dihydro-6H-purin-6-one, 2-amino-1-methyl-6,7-dihydro-1H-purin-6-one, 6H-Purin-6-one, 2-amino-1,7-dihydro-1-methyl-, DTXSID4049377, CHEBI:21803, 1ATY0M8242, 1-methyl-guanine, NSC-50718, 2-amino-1-methyl-1H-purin-6(9H)-one, UNII-1ATY0M8242, 1-methylguanin, 2-Amino-6-hydroxy-1-methylpurine, EINECS 213-348-5, NSC 50718, 7-Me-Gua, 1-methyl-(8CI)-guanine, 2-Amino-1,7-dihydro-1-methyl-6H-purin-6-one, 1-Methylguanine, >=95%, SCHEMBL20866, SCHEMBL8660614, CHEMBL2396855, DTXCID1029336, rRNA containing N1-methylguanine, 2-amino-1-methyl-9H-purin-6-one, NSC50718, Tox21_202952, purine, 2-amino-6-hydroxy-1-methyl-, NCGC00260498-01, AS-83352, CAS-938-85-2, CS-0311904, NS00002421, 2-Amino-1-methyl-1,7-dihydro-6H-purin-6-one #, Q161646, 6H-PURIN-6-ONE, 2-AMINO-1,9-DIHYDRO-1-METHYL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Purine alkaloids, pteridine alkaloids |
| Deep Smiles | CncN)nccc6=O))[nH]cn5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | OC1NCNC2NCNC12 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 2-amino-1-methyl-7H-purin-6-one |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Purines and purine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7N5O |
| Scaffold Graph Node Bond Level | O=c1[nH]cnc2nc[nH]c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFLVMTUMFYRZCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.484 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.814 |
| Synonyms | N1-Methylguanine, 1-Methyl-(8ci)-guanine, 1-Methyl-guanine, RRNA containing N1-methylguanine, 1-methylguanine |
| Esol Class | Very soluble |
| Functional Groups | c=O, cN, c[nH]c, cn(c)C, cnc |
| Compound Name | 1-Methylguanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.065 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4017672 |
| Inchi | InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) |
| Smiles | CN1C(=O)C2=C(N=CN2)N=C1N |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-oxopurines |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Squarrosum (Plant) Rel Props:Source_db:npass_chem_all