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137281-39-1 | Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-
CAS No: 137281-39-1 Catalog No: AG00131Q MDL No:MFCD11040439
Product Description
Catalog Number:
AG00131Q
Chemical Name:
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-
CAS Number:
137281-39-1
Molecular Formula:
C15H14N4O3
Molecular Weight:
298.2967
MDL Number:
MFCD11040439
IUPAC Name:
4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
InChI:
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChI Key:
AIZPFZIKHIJCQX-UHFFFAOYSA-N
SMILES:
Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)O
EC Number:
429-790-9
UNII:
JBZ211669I
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.107g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
298.302g/mol
Monoisotopic Mass:
298.107g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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