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95693-76-8

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Basic Information
CAS No.: 95693-76-8
Name: 5,10-Dideazatetrahydrofolic
Article Data: 9
Molecular Structure:
Molecular Structure of 95693-76-8 (5,10-Dideazatetrahydrofolic)
Formula: C21H25N5O6
Molecular Weight: 443.459
Synonyms: L-Glutamicacid, N-[4-[2-(2-amino-1,4,5,6,7,8-hexahydro-4-oxopyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]-(9CI);5,10-Dideaza-5,6,7,8-tetrahydrofolic acid;
Density: 1.56 g/cm3
PSA: 187.50000
LogP: 1.72700
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Specification

The 5,10-Dideazatetrahydrofolic, with the CAS registry number 95693-76-8, is also known as Dathf. This chemical's molecular formula is C21H25N5O6 and molecular weight is 443.4531. What's more, its IUPAC name is called (2S)-2-[[4-[2-(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino] pentanedioic acid. This chemical's classification codes are Antimetabolites; Antimetabolites, Antineoplastic; Antineoplastic Agents; Enzyme Inhibitors; Folic Acid Antagonists; Mutation data; Noxae.

Physical properties about 5,10-Dideazatetrahydrofolic are: (1)ACD/LogP: -0.88; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.97; (4)ACD/LogD (pH 7.4): -4.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 112.06 Å2; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 110.92 cm3; (15)Molar Volume: 284.1 cm3; (16)Polarizability: 43.97×10-24 cm3; (17)Surface Tension: 69.7 dyne/cm; (18)Density: 1.56 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](NC(=O)c1ccc(cc1)CCC3CNC=2N\C(=N/C(=O)C=2C3)N)CCC(=O)O
(2) InChI: InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12?,15-/m0/s1
(3) InChIKey: ZUQBAQVRAURMCL-CVRLYYSRBC