CAS 19741-14-1|NSC 133723|4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid|Deoxyaminopteroic acid|)|4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid|DAMPA|NSC 131463|NS...

General Information

Structure

Molecular Formula

C₁₅H₁₅N₇O₂

Molecular Mass

325.3253

Exact Mass

325.12872276

Charge

InChI

InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)

InChIKey

LWCXZSDKANNOAR-UHFFFAOYSA-N

Canonic Smiles

Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)O)C

Isomeric Smiles

n1c(nc2c(c1N)nc(cn2)CN(c1ccc(cc1)C(=O)O)C)N

Calculated Properties

JChem

Acid pKa

4.708153

H Acceptors

H Donor

LogD (pH = 5.5)

0.030896243

LogD (pH = 7.4)

-1.7467482

Log P

0.887536

Molar Refractivity

91.123

Polarizability

32.655552

Polar Surface Area

144.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

NSC 133723Deoxyaminopteroic acid)DAMPANSC 131463NSC131463DAMPA4-Amino-4-deoxy-N10-methylpteroic Acid2,4-Diamino-N10-methylpteroic Acid4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoic Acid4-Deoxy-4-amino-N10-methylpteroic Acid4-Amino-4-deoxy-10-methylpteroic Acid4-[N-[(2,4-Diaminopyrimido[4,5-b]pyrazin-6-yl)methyl]-N-methylamino]benzoic Acid

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

72441

PubChem SID

162037677

CAS Number

19741-14-1