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CAS 2346620-54-8

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Also known as: 2346620-54-8, Cs-0143220, [(3ar,4r,6r,6ar)-2,2-dimethyl-6-[2-oxo-4-(1h-1,2,4-triazol-1-yl)-1,2-dihydropyrimidin-1-yl]-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate

Molecular Formula

C₁₈H₂₃N₅O₆

Molecular Weight

405.4 g/mol

InChI Key

KHRVXGYHTALJEX-NMFUWQPSSA-N

1 2D Structure

CAS 2346620-54-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H23N5O6/c1-10(2)16(24)26-7-11-13-14(29-18(3,4)28-13)15(27-11)22-6-5-12(21-17(22)25)23-9-19-8-20-23/h5-6,8-11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m1/s1

2.1.3 InChI Key

KHRVXGYHTALJEX-NMFUWQPSSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC1C2C(C(O1)N3C=CC(=NC3=O)N4C=NC=N4)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(=NC3=O)N4C=NC=N4)OC(O2)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2346620-54-8

2. Cs-0143220

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

2.3 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃N₅O₆
Molecular Weight	405.4 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	117
Heavy Atom Count	29
Formal Charge	0
Complexity	738
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