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100929-45-1 | Benzoic acid, 4-[[(2,4-diamino-6-pteridinyl)methyl]amino]-, sodium salt (1:1)
CAS No: 100929-45-1 Catalog No: AG00038F MDL No:MFCD00006709
Product Description
Catalog Number:
AG00038F
Chemical Name:
Benzoic acid, 4-[[(2,4-diamino-6-pteridinyl)methyl]amino]-, sodium salt (1:1)
CAS Number:
100929-45-1
Molecular Formula:
C14H12N7NaO2
Molecular Weight:
333.2805
MDL Number:
MFCD00006709
IUPAC Name:
sodium;4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate
InChI:
InChI=1S/C14H13N7O2.Na/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);/q;+1/p-1
InChI Key:
NDXULQWYAMJQGC-UHFFFAOYSA-M
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CNc1ccc(cc1)C(=O)[O-].[Na+]
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.095g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
333.287g/mol
Monoisotopic Mass:
333.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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