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

Update Time: 2025-04-25 16:31:57

	Common Name	[(2S,3R,4R,5R)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate	English Name	[(2S,3R,4R,5R)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
	CAS NO.	N/A	Molecular Weight	434.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₀H₂₂N₂O₉	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	[(2S,3R,4R,5R)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

Molecular Formula	C20H22N2O9
Molecular Weight	434.4
Exact Mass	434.13253028
LogP	0.00
Standard SMILES	CC(=O)OC1C(n2cc(C)c(=O)[nH]c2=O)OC(CO)(COC(=O)c2ccccc2)C1O
Canonical SMILES	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)(CO)COC(=O)C3=CC=CC=C3)O)OC(=O)C
Isomeric SMILES	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@](O2)(CO)COC(=O)C3=CC=CC=C3)O)OC(=O)C
Standard InChI Identifier	InChI=1S/C20H22N2O9/c1-11-8-22(19(28)21-16(11)26)17-14(30-12(2)24)15(25)20(9-23,31-17)10-29-18(27)13-6-4-3-5-7-13/h3-8,14-15,17,23,25H,9-10H2,1-2H3,(H,21,26,28)/t14-,15-,17-,20+/m1/s1
Standard InChI Key	CBVDYNPQSKSRKI-YVTWGWGSSA-N
Compound Complexity	777.00
computational chemistry	Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：3 Rotatable Bond Count：8 Heavy Atom Count：31 Total Chiral Atom Count：4 Defined Chiral Atom Count：4 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：434.13253028