MolPort-001-684-176

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₉H₂₃N₇O₆

Molecular Weight

445.4 g/mol

InChI Key

MSTNYGQPCMXVAQ-KIYNQFGBSA-N

1 2D Structure

MolPort-001-684-176

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1

2.1.3 InChI Key

MSTNYGQPCMXVAQ-KIYNQFGBSA-N

2.1.4 Canonical SMILES

C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C1C(NC2=C(N1)NC(=NC2=O)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	C₁₉H₂₃N₇O₆
Molecular Weight	445.4 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	445.17098148 g/mol
Monoisotopic Mass	445.17098148 g/mol
Topological Polar Surface Area	207 A^2
Heavy Atom Count	32
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1