AG001NVI

155405-80-4 | Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester

AG001NVI

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CAS Number	155405-80-4
Catalog Number	AG001NVI(AGN-PC-0Q6X2U)
Chemical Name	Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester
IUPAC Name	methyl 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
InChI	InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
InChI Key	GDEKSBCRJKAARB-UHFFFAOYSA-N
MDL Number	MFCD17976681
Molecular Formula	C16H16N4O3
Molecular Weight	312.3232
SMILES	O=C(OC)C1=CC=C(CCC2=CNC(N=C(N)N3)=C2C3=O)C=C1
Synonyms	155405-80-4, Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester, 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester, AK-64807, Methyl 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate, methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate, Methyl 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate, 2-Amino-4,7-dihydro-5-[2-[4-(methoxycarbonyl)phenyl]ethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d] pyrimidin-5yl)ethyl] benzoic acid methyl ester, Benzoic acid, 4-[2-(2-aMino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]-, Methyl ester, Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate, GDEKSBCRJKAARB-UHFFFAOYSA-N, 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid methyl ester, SCHEMBL1238667, SCHEMBL8855177, Jsp003044, CTK0H3831, DTXSID30452316, BCP22605, KS-00000OX6, ANW-45411, CA0091, MFCD17976681, ZINC38339128, AKOS015896252, AKOS015968568, AC-3504, ACN-034384, AN-1149, CM11048, LS41212, RL01996, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl] Methyl benzoate, AJ-95117, DS-15646, AX8215706, DB-064085, 4CH-010665, FT-0657944, M2426, ST24025328, W3385, A24996, 405A804, I06-2127, J-009193, J-514225, Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo-[2,3-d]pyrimidin-5-yl)ethyl)benzoate, methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate, 4-(2-[2-amino-4-oxo-3,7-dihydropyrrolo[2,3 -d]pyrimidin-5-yl]ethyl)benzoic acid methyl ester, 4-(2-[2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl)benzoic acid methyl ester, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid methyl ester, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl]benzoic acid methyl ester, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5yl)ethyl]benzoic acid methyl ester, C16H16N4O3, CS-O-31513, CID11023369, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl )ethyl]benzoic acid methyl ester, Methyl 4-[2-(4-amino-2-oxo-3,5,7-triazabicyclo[4.3.0]nona-3,8,10-trien-9-yl)ethyl]benzoate,

Complexity	500
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	312.122g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	312.329g/mol
Monoisotopic Mass	312.122g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	110A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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