Acefylline
PubChem CID: 69550
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| Compound Synonyms | Acefylline, Theophylline-7-acetic acid, 652-37-9, Acephylline, Theophyllineacetic acid, Carboxymethyltheophylline, 7-(Carboxymethyl)theophylline, 7-Theophyllineacetic acid, 7-Theophyllinylacetic acid, 7-Theophyllinessigsaeure, 7-Theophyllinylessigsaeure, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid, MFCD00022832, NSC 52996, caffeine carboxylic acid, Doxophylline metabolite m2, UNII-M494UE2YEP, 1,3-Dimethylxanthine-7-acetic acid, EINECS 211-490-2, M494UE2YEP, Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, NSC-52996, BRN 0279221, Acide theophylline-ethanoique-7, Acide theophylline-ethanoique-7 [French], Aminodal (Salt/Mix), DTXSID6057796, 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid, ACEFYLLINE [MI], Acepifylline (Salt/Mix), 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid, ACEFYLLINE [WHO-DD], (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid, 2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid, CHEMBL70246, DTXCID7031585, EC 211-490-2, Acefylline sodium salt (Salt/Mix), 5-26-14-00088 (Beilstein Handbook Reference), NSC52996, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid, 2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate, Theophyllin-7-ylacetic acid, 1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXOPURINE-7-ACETIC A, 2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid, Acefylline (Standard), Theophylline-acetic acid, theophylline 7-acetic acid, Oprea1_398884, MLS001032052, SCHEMBL308514, LCZC2430, CHEBI:94615, HY-B1505R, HMS3714E15, HMS3885C16, HY-B1505, Tox21_113765, BBL027883, BDBM50113248, STK801809, AKOS000120359, CAFFEINE CARBOXYLIC ACID [INCI], CCG-106578, CS-7963, DB13573, FT28197, Acefylline (Theophylline-7-acetic acid), NCGC00253638-01, CAS-652-37-9, SMR000718632, SY048346, TS-00694, DB-054784, NS00001826, S3988, T2941, EN300-20362, Theophylline-7-acetic acid, >=99.0% (T), D82360, AF-684/00246037, SR-01000898401, 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid, Q4673059, SR-01000898401-2, BRD-K44004064-001-07-3, F0849-4607, Z104477882, Acefylline, Theophyllineacetic acid, Theophylline-7-acetic acid, Theophilline-7-acetic acid (1,3-Dimethylxantine-7-acetic acid), 7H-Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid #, (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid, 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate, 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-(9CI), 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid, 7-(Carboxymethyl)theophylline, 7-Theophyllineacetic acid, acephyllin e, 211-490-2 |
|---|---|
| Topological Polar Surface Area | 95.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P29275, n.a., P0DTD1 |
| Iupac Name | 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Target Id | NPT4059 |
| Xlogp | -0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Purines and purine derivatives |
| Molecular Formula | C9H10N4O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.189 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.83 |
| Synonyms | Theophylline-7-acetic acid, 7-Theophyllineacetic acid, Acefylline, sodium salt, Acephylline, 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate, Acefylline |
| Compound Name | Acefylline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.07 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.2507233058823526 |
| Inchi | InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) |
| Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Xanthines |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all