1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

2.1.2 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

2.1.3 InChI Key

ZNOVTXRBGFNYRX-STQMWFEESA-N

2.1.4 Canonical SMILES

CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅N₇O₆
Molecular Weight	459.5 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	459.18663154 g/mol
Monoisotopic Mass	459.18663154 g/mol
Topological Polar Surface Area	199 A^2
Heavy Atom Count	33
Formal Charge	0
Complexity	865
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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