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2D Structure
Also known as:
Molecular Formula
C20H21CaN7O7
Molecular Weight
511.5  g/mol
InChI Key
KVUAALJSMIVURS-QNTKWALQSA-L

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
2.1.2 InChI
InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12-,13-;/m0./s1
2.1.3 InChI Key
KVUAALJSMIVURS-QNTKWALQSA-L
2.1.4 Canonical SMILES
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]
2.1.5 Isomeric SMILES
C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
2.2 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 511.5 g/mol
Molecular Formula C20H21CaN7O7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass511.1128369 g/mol
Monoisotopic Mass511.1128369 g/mol
Topological Polar Surface Area221 A^2
Heavy Atom Count35
Formal Charge0
Complexity900
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2