61379-43-9
1-(THEOPHYLLINYL-7-METHYENECARBOXYLOXY)-2-(NICOTINOYL)ETHANE
Name1-(THEOPHYLLINYL-7-METHYENECARBOXYLOXY)-2-(NICOTINOYL)ETHANE
1Identification
【Name】
1-(THEOPHYLLINYL-7-METHYENECARBOXYLOXY)-2-(NICOTINOYL)ETHANE
【CAS】
【MDL】
MFCD01757699
【English Synonyms】
【Formula】
C17 H17 N5 O6
【MolWeight】
387.35
【Inchi】
InChI=1S/C17H17N5O6/c1-20-14-13(15(24)21(2)17(20)26)22(10-19-14)9-12(23)27-6-7-28-16(25)11-4-3-5-18-8-11/h3-5,8,10H,6-7,9H2,1-2H3
【InChIKey】
InChIKey=QJZVRVJFBXIHNI-UHFFFAOYSA-N
【SMILES】
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)OCCOC(=O)c3cccnc3
【MOL File】
1-(THEOPHYLLINYL-7-M….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:11
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(THEOPHYLLINYL-7-METHYENECARBOXYLOXY)-2-(NICOTINOYL)ETHANE.cml