Thymidine-8-methoxypsoralen tetramethylethylene diadduct

16-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-11-methoxy-5,5,6,6,20-pentamethyl-9,13-dioxa-16,18-diazahexacyclo[10.9.0.03,10.04,7.014,21.015,20]henicosa-1,3(10),11-triene-8,17,19-trione

Also Known As: TMPTE|Thymidine-8-methoxypsoralen tetramethylethylene diadduct|16-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-11-methoxy-5,5,6,6,20-pentamethyl-9,13-dioxa-16,18-diazahexacyclo[10.9.0.03,10.04,7.014,21.015,20]henicosa-1,3(10),11-triene-8,17,19-trione|2H-Cyclobuta(4'',5'')pyrano(3'',2'':5',6')benzofuro(3',2':3,4)cyclobuta(1,2-d)pyrimidine-3,8,10(1H,6aH,9H)-trione, 7-(2-deoxy-beta-D-erythro-pentofuranosyl)-2a,6b,7,10a,10b,11b-hexahydro-5-methoxy-1,1,2,2,10a-pentamethyl-, (2S-(2alpha,5alpha,6beta(S*)))-|7-(2-Deoxy-D-erythro-pentofuranosyl)-10-hydroxy-5-methoxy-1,1,2,2,10a-pentamethyl-2a,6b,7,10a,10b,11b-hexahydro-2H-cyclobuta[4'',5'']pyrano[3'',2'':5',6'][1]benzofuro[3',2':3,4]cyclobuta[1,2-d]pyrimidine-3,8(1H,6aH)-dione|7-(2-Deoxypentofuranosyl)-10-hydroxy-5-methoxy-1,1,2,2,10a-pentamethyl-2a,6b,7,10a,10b,11b-hexahydro-2H-cyclobuta[4'',5'']pyrano[3'',2'':5',6'][1]benzofuro[3',2':3,4]cyclobuta[1,2-d]pyrimidine-3,8(1H,6aH)-dione

Molecular Formula	C28H34N2O9
Molecular Weight	542.22644 g/mol
LogP	2.0
Topological Polar Surface Area	144.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	9
Rotatable Bonds	3
Exact Mass	542.22644
Monoisotopic Mass	542.22644
Heavy Atoms	39
Complexity	1130.0

Chemical Identifiers

CAS Number	94591-68-1
SMILES	CC1(C2C(C1(C)C)C(=O)OC3=C2C=C4C5C(C6C5(C(=O)NC(=O)N6C7C[C@@H]([C@H](O7)CO)O)C)OC4=C3OC)C
InChIKey	ATXBJKXCSFZKBX-FNGWQMIZSA-N