NV 14

2-[1,3-dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)purin-7-yl]acetic acid

Also Known As: NV 14|Theophylline, 7-carboxymethyl-9-(3-pyridylmethyl)-|5-26-19-00156 (Beilstein Handbook Reference)|(Carboxy-methyl)-7 (pyridyl-3' methyl)-8 theophylline|(Carboxy-methyl)-7 (pyridyl-3' methyl)-8 theophylline [French]|7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-|1,3-Dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-1,2,3,6-tetrahydropurine-7-acetic acid|2-(1,3-Dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid|2-[1,3-dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)purin-7-yl]acetic acid|2-{1,3-dimethyl-2,6-dioxo-8-[(pyridin-3-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetic acid|7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-(3-pyridinylmethyl)-|{1,3-Dimethyl-2,6-dioxo-8-[(pyridin-3-yl)methyl]-1,2,3,6-tetrahydro-7H-purin-7-yl}acetic acid

Molecular Formula	C15H15N5O4
Molecular Weight	329.1124 g/mol
LogP	0.2
Topological Polar Surface Area	109.0 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	329.1124
Monoisotopic Mass	329.1124
Heavy Atoms	24
Complexity	542.0

Chemical Identifiers

CAS Number	28345-98-4
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CC(=O)O
InChIKey	QCYXBUMUKOUOLA-UHFFFAOYSA-N