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9-Oxofolic Acid

CAT: 0024-sc-478728ASize: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-478728ASize:50 mg
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CAS Number
39707-61-4

Chemical Information

2-(4-(2-Amino-4-oxo-3,4-dihydropteridine-6-carboxamido)benzamido)pentanedioic acid
CAS Number39707-61-4
PubChem CID135754682
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]benzoyl]amino]pentanedioic acid
Molecular FormulaC19H17N7O7
Molecular Weight455.4
XLogP-1.4
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity840
SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C19H17N7O7/c20-19-25-14-13(17(31)26-19)23-11(7-21-14)16(30)22-9-3-1-8(2-4-9)15(29)24-10(18(32)33)5-6-12(27)28/h1-4,7,10H,5-6H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,20,21,25,26,31)
InChIKey
HOYWIHISJSBZLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(2-Amino-4-oxo-3,4-dihydropteridine-6-carboxamido)benzamido)pentanedioic acid
CAS: 39707-61-4
CID: 135754682
Formula: C19H17N7O7
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP3-1.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass455.11894591
Monoisotopic Mass455.11894591
Topological Polar Surface Area226 Ų
Heavy Atom Count33
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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