Home Aminos (2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

(2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

CAS No.:
134-35-0
Catalog Number:
AG00800F
Molecular Formula:
C20H25CaN7O6
Molecular Weight:
499.5338
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Product Description
Catalog Number:
AG00800F
Chemical Name:
(2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid
CAS Number:
134-35-0
Molecular Formula:
C20H25CaN7O6
Molecular Weight:
499.5338
MDL Number:
MFCD00900533
IUPAC Name:
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1
InChI Key:
ZNOVTXRBGFNYRX-ABLWVSNPSA-N
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N.[Ca]
EC Number:
603-809-2
Properties
Complexity:
865  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
459.187g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
459.463g/mol
Monoisotopic Mass:
459.187g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
199A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5  
Literature
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