CAS 54-62-6|aminopterin|4-Aminopteroylglutamic acid|2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid|4-amino-PGA|AMINOPTERIN DIHYDRATE|N-[4-[[(2,4-Diamino-6-pteridin...

General Information

Structure

Molecular Formula

C₁₉H₂₀N₈O₅

Molecular Mass

440.4127

Exact Mass

440.15566578

Charge

InChI

InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

InChIKey

TVZGACDUOSZQKY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N

Isomeric Smiles

OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(c(N)nc(N)n2)n1

Calculated Properties

JChem

Acid pKa

3.4983602

H Acceptors

H Donor

LogD (pH = 5.5)

-4.1830673

LogD (pH = 7.4)

-7.169452

Log P

-1.2189839

Molar Refractivity

114.976

Polarizability

41.69816

Polar Surface Area

219.33

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

aminopterin

Synonyms

4-Aminopteroylglutamic acid4-amino-PGAAMINOPTERIN DIHYDRATEN-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid4-Aminofolic acid2-(4-((2,4-Diaminopteridin-6-yl)methylamino)-benzamido)pentanedioic acidAMINOPTERIN4-Aminopteroyl-glutamic acidAminopteroylglutamic acidAminopterin sodium

IUPAC name

2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Names and Identifiers

Registration numbers

CAS Number

54-62-6

PubChem CID

2154

PubChem SID

162058058

Unique Ingredient Identifier

JYB41CTM2Q