4-Aminodeoxopteroic Acid

CAT: 0024-sc-479829Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-479829Size:50 mg

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CAS Number

36093-85-3

Chemical Information

4-(N-((2,4-diamino-6-pteridinyl)methyl)amino)benzoic acid

structure given in first source

CAS Number	36093-85-3
PubChem CID	169748
IUPAC Name	4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
Molecular Formula	C14H13N7O2
Molecular Weight	311.30
XLogP	0.2
Topological Polar Surface Area	153
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	416

SMILES

C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21)

InChIKey

OSYSFOFKQDNPGP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36093-85-3

CID: 169748

Formula: C14H13N7O2

MW: 311.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.30
XLogP3	0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	311.11307268
Monoisotopic Mass	311.11307268
Topological Polar Surface Area	153 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	416
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
sc-262191A	4,4,4-Trifluorobutyric acid
sc-349750	4,4-difluoropentanoic acid
sc-349750A	4,4-difluoropentanoic acid
sc-210168	4,4'-Dithiobisbenzoic Acid
sc-217022	4,4'-Dithiobisphenylbutyric Acid
sc-226805	4,4-Difluorocyclohexanecarboxylic acid
sc-210170	4,4'-Dithiobiscinnamic Acid
sc-487699	4,4'-Isopropylidenediphenoxyacetic acid

Catalog	Name
TRC-A603895-50MG	4-Aminodeoxopteroic Acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
108847-20-8-01	Dibenzothiophene-4-boronic acid; 4-DIBENZOTHIENYLBORONIC ACID
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid
433558-01	4,4'-Biphenyldiboronic acid