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| CAS No.: | 33157-07-2 |
|---|---|
| Name: | N-(4-{[(2-amino-4a-hydroxy-5-methyl-4-oxo-1,4,4a,5,6,7-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid |
| Molecular Structure: | |
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| Formula: | C20H25N7O7 |
| Molecular Weight: | 475.461 |
| Synonyms: | L-Glutamic acid, N-(4-(((2-amino-3,4,4a,5,6,7-hexahydro-4a-hydroxy-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-;4a-Hydroxy-5-methyltetrahydrofolate;(2S)-2-[[4-[(2-amino-4a-hydroxy-5-methyl-4-oxo-6,7-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; |
| Density: | 1.66 g/cm3 |
| PSA: | 220.03000 |
| LogP: | -1.25660 |
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Specification
The 4a-Hydroxy-5-methyltetrahydrofolic acid, with the CAS registry number 33157-07-2, is also known as N-(4-{[(2-amino-4a-hydroxy-5-methyl-4-oxo-1,4,4a,5,6,7-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid. Its molecular formula is C20H25N7O7 and its molecular weight is 475.455200. Additionally, its IUPAC name is (2S)-2-[[4-[(2-amino-4a-hydroxy-5-methyl-4-oxo-6,7-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
Other characteristics of the 4a-Hydroxy-5-methyltetrahydrofolic acid can be summarised as followings: (1)ACD/LogP: -2.39; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4):1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 14; (8)#H bond donors: 8; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 136.89 Å2; (11)Index of Refraction: 1.735; (12)Molar Refractivity: 114.52 cm3; (13)Molar Volume: 285.2 cm3; (14)Polarizability: 45.4×10-24cm3; (15)Surface Tension: 78.6 dyne/cm; (16)Density: 1.66 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@@H](NC(=O)c1ccc(cc1)NCC2N(C)C3(O)C(=O)\N=C(/N/C3=N/C2)N)CCC(=O)O
2.InChI: InChI=1/C20H25N7O7/c1-27-12(9-23-17-20(27,34)18(33)26-19(21)25-17)8-22-11-4-2-10(3-5-11)15(30)24-13(16(31)32)6-7-14(28)29/h2-5,12-13,22,34H,6-9H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H3,21,23,25,26,33)/t12?,13-,20?/m0/s1
3.InChIKey: GJGYABXPRIKIEP-BTTAGBNVBO