1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H22N2O7/c1-8(2)14(20)22-7-9-11-12(25-16(3,4)24-11)13(23-9)18-6-5-10(19)17-15(18)21/h5-6,8-9,11-13H,7H2,1-4H3,(H,17,19,21)/t9-,11-,12-,13-/m1/s1

2.1.3 InChI Key

ORYLGPPOEFBRMM-OJAKKHQRSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC1C2C(C(O1)N3C=CC(=O)NC3=O)OC(O2)(C)C

2.1.5 Isomeric SMILES

CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2346620-53-7

2. Cs-0143218

3. [(3ar,4r,6r,6ar)-6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate

2.3 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂N₂O₇
Molecular Weight	354.35 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	25
Formal Charge	0
Complexity	616
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2346620-53-7

CAS 2346620-53-7

CHEMISTRY

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