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1395492-94-0 | Benzoic acid, 4-[[7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxy-
CAS No: 1395492-94-0 Catalog No: AG001B7Z MDL No:
Product Description
Catalog Number:
AG001B7Z
Chemical Name:
Benzoic acid, 4-[[7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxy-
CAS Number:
1395492-94-0
Molecular Formula:
C20H25N5O4
Molecular Weight:
399.4436
IUPAC Name:
4-[(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
InChI:
InChI=1S/C20H25N5O4/c1-6-14-18(26)24(4)15-10-21-20(23-17(15)25(14)11(2)3)22-13-8-7-12(19(27)28)9-16(13)29-5/h7-11,14H,6H2,1-5H3,(H,27,28)(H,21,22,23)
InChI Key:
QNLSHJVWZNHSED-UHFFFAOYSA-N
SMILES:
CCC1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)O
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.191g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
399.451g/mol
Monoisotopic Mass:
399.191g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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