Thymidylyl-(3'-5')-thymidine methyl phosphotriester

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate

Also Known As: BQ-dC|KST-1A4539|Thymidylyl-(3'-5')-thymidine methyl phosphotriester|Thymidine, P-methylthymidylyl-(3'-5')-|P-methyl-thymidylyl-(3'->5')-thymidine|2,4,6-Cycloheptatriene-1-thione,2-mercapto|J2.241.503D|Methyl phosphotriester of thymidylyl-(3'-5')-thymidine|[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate|3 -Thymidylic acid methyl(5 -thymidyl) ester|Phosphoric acid methyl 3 -thymidyl 5 -thymidyl ester|3 -O,5 -O-(Methoxyphosphinylidene)bisthymidine|[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methyl(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-3-yl methyl phosphate(non-preferred name)|[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl (2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl methyl phosphate

Molecular Formula	C21H29N4O12P
Molecular Weight	560.152 g/mol
LogP	-2.6
Topological Polar Surface Area	203.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	12
Rotatable Bonds	9
Exact Mass	560.152
Monoisotopic Mass	560.152
Heavy Atoms	38
Complexity	1110.0

Chemical Identifiers

CAS Number	3964-61-2
SMILES	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O
InChIKey	LGTAFJPHILMIHG-UGHUSNSZSA-N