Input interpretation
metatrexan | 5-hydroxythiophene-2-carbonyl-CoA
Chemical names and formulas
![| metatrexan | 5-hydroxythiophene-2-carbonyl-CoA formula | C_20H_22N_8O_5 | C_26H_38N_7O_18P_3S_2 Hill formula | C_20H_22N_8O_5 | C_26H_38N_7O_18P_3S_2 name | metatrexan | 5-hydroxythiophene-2-carbonyl-CoA IUPAC name | (2R)-2-[[4-[(2, 4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid | 5-hydroxy-2-thiophenecarbothioic acid S-[2-[[3-[[4-[[[(2R, 3S, 4R, 5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3, 3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester alternate names | 4-amino-10-methylfolic acid | amethopterin | amethopterine | antifolan | ledertrexate | methotrexate | mexate | rheumatrex | [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-[2-[(5-hydroxy-2-thienyl)carbonylsulfanyl] ethylcarbamoyl]ethylcarbamoyl]-2, 2-dimethyl-propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid mass fractions | C (carbon) 52.9% | H (hydrogen) 4.88% | N (nitrogen) 24.7% | O (oxygen) 17.6% | C (carbon) 34.9% | H (hydrogen) 4.29% | N (nitrogen) 11% | O (oxygen) 32.2% | P (phosphorus) 10.4% | S (sulfur) 7.17%](../image_source/9c10d6c26e428e8b8eea0103fe516409.png)
| metatrexan | 5-hydroxythiophene-2-carbonyl-CoA formula | C_20H_22N_8O_5 | C_26H_38N_7O_18P_3S_2 Hill formula | C_20H_22N_8O_5 | C_26H_38N_7O_18P_3S_2 name | metatrexan | 5-hydroxythiophene-2-carbonyl-CoA IUPAC name | (2R)-2-[[4-[(2, 4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid | 5-hydroxy-2-thiophenecarbothioic acid S-[2-[[3-[[4-[[[(2R, 3S, 4R, 5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3, 3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester alternate names | 4-amino-10-methylfolic acid | amethopterin | amethopterine | antifolan | ledertrexate | methotrexate | mexate | rheumatrex | [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-[2-[(5-hydroxy-2-thienyl)carbonylsulfanyl] ethylcarbamoyl]ethylcarbamoyl]-2, 2-dimethyl-propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid mass fractions | C (carbon) 52.9% | H (hydrogen) 4.88% | N (nitrogen) 24.7% | O (oxygen) 17.6% | C (carbon) 34.9% | H (hydrogen) 4.29% | N (nitrogen) 11% | O (oxygen) 32.2% | P (phosphorus) 10.4% | S (sulfur) 7.17%
Structure diagrams
| metatrexan | 5-hydroxythiophene-2-carbonyl-CoA vertex count | 33 | 56 edge count | 42 | 70 Schultz index | 15935 | 72381 Wiener index | 3832 | 17329 Hosoya index | 4.783×10^6 | 1.083×10^11 Balaban index | 1.407 | 1.191
3D structure
3D structure
Basic properties
| metatrexan | 5-hydroxythiophene-2-carbonyl-CoA molar mass | 454.45 g/mol | 893.7 g/mol phase | solid (at STP) | melting point | 195 °C | solubility in water | insoluble |
Units
Hydrophobicity and permeability properties
| metatrexan experimental LogP hydrophobicity | -2.2 predicted LogP hydrophobicity | -0.91 predicted LogS | -3.42 experimental Caco-2 permeability | -5.92
Drug interactions
metatrexan | acitretin | amoxicillin | ampicillin | aspirin | bacampicillin | bismuth subsalicylate | carbenicillin | cholestyramine | 3-quinolinecarboxylic acid | cis-diamminedichloridoplatinum(II) | cloxacillin | cyclosporin A | diclofenac | dicloxacillin | digoxin | doxycycline | ethotoin | etodolac | etretinate | fenoprofen | ... (total: 69)