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461426-36-8

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Basic Information
CAS No.: 461426-36-8
Name: N-Acetyl Folic Acid-d4
Article Data: 1
Molecular Structure:
Molecular Structure of 461426-36-8 (N-Acetyl Folic Acid-d4)
Formula: C21H17D4N7O7
Molecular Weight: 487.458787112
Synonyms: N-{[4-({[2-(Acetylamino)-4-oxo-1,4-dihydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-(3,3,4,4-2H4)glutamic acid;
PSA: 220.11000
LogP: 1.85710
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Specification

The CAS registry number of N-Acetyl Folic Acid-d4 is 461426-36-8. Its molecular formula is C21H17D4N7O7 and molecular weight is 487.458787112. Its systematic name is called N-{[4-({[2-(acetylamino)-4-oxo-1,4-dihydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-(3,3,4,4-2H4)glutamic acid.

Physical properties about N-Acetyl Folic Acid-d4 are: (1)ACD/LogP: -1.62; (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: 6; (9)#Freely Rotating Bonds: 9; (10)Index of Refraction: 1.73; (11)Molar Refractivity: 118.84 cm3; (12)Molar Volume: 297.738 cm3; (13)Surface Tension: 73.332 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C([2H])([2H])C([2H])([2H])[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc2nc3c(nc2)N/C(=N\C3=O)NC(=O)C
(2)InChI: InChI=1/C21H21N7O7/c1-10(29)24-21-27-17-16(19(33)28-21)25-13(9-23-17)8-22-12-4-2-11(3-5-12)18(32)26-14(20(34)35)6-7-15(30)31/h2-5,9,14,22H,6-8H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H2,23,24,27,28,29,33)/t14-/m0/s1/i6D2,7D2
(3)InChIKey: MMBBJYJZIOMODD-HWTDZMFPFX