CAS 59-30-3|2-[(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid|2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic...

General Information

Structure

Molecular Formula

C₁₉H₁₉N₇O₆

Molecular Mass

441.39746

Exact Mass

441.13968136

Charge

InChI

InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)

InChIKey

OVBPIULPVIDEAO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2

Isomeric Smiles

OC(=O)CCC(NC(=O)c1ccc(NCc2nc3c([nH]c(=N)nc3O)nc2)cc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.395176

H Acceptors

H Donor

LogD (pH = 5.5)

-3.7611399

LogD (pH = 7.4)

-6.7845817

Log P

-0.50534844

Molar Refractivity

122.0257

Polarizability

40.425907

Polar Surface Area

209.98

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-[(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

IUPAC name

2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Synonyms

FOLIC ACIDPteroylglutamic AcidVitamin MFolacinFolateFOLIC ACID, U.S.P.1-N-(p-(((-2-Amino-4-Hydroxy-6-Pteridinyl)Methyl)Amino)Benzoyl)Glutamic AcidPteroyl-L-Glutamic Acid

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties