1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H23N7O7/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)/t12-,13-/m0/s1

2.1.3 InChI Key

VVIAGPKUTFNRDU-STQMWFEESA-N

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

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

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃N₇O₇
Molecular Weight	473.4 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	473.16589610 g/mol
Monoisotopic Mass	473.16589610 g/mol
Topological Polar Surface Area	216 A^2
Heavy Atom Count	34
Formal Charge	0
Complexity	911
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

Levoleucovorin

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