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CAS 2346620-55-9

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CHEMISTRY

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Also known as: ((3ar,4r,6r,6ar)-6-((e)-4-(hydroxyimino)-2-oxotetrahydropyrimidin-1(2h)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl isobutyrate

Molecular Formula

C₁₆H₂₅N₃O₇

Molecular Weight

371.39 g/mol

InChI Key

PTOXFRUJQSZZMV-OJAKKHQRSA-N

CAS 2346620-55-9

1 2D Structure

CAS 2346620-55-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,6R,6aR)-4-[(4E)-4-hydroxyimino-2-oxo-1,3-diazinan-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/C16H25N3O7/c1-8(2)14(20)23-7-9-11-12(26-16(3,4)25-11)13(24-9)19-6-5-10(18-22)17-15(19)21/h8-9,11-13,22H,5-7H2,1-4H3,(H,17,18,21)/t9-,11-,12-,13-/m1/s1

2.1.3 InChI Key

PTOXFRUJQSZZMV-OJAKKHQRSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC1C2C(C(O1)N3CCC(=NO)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)N3CC/C(=N\O)/NC3=O)OC(O2)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. ((3ar,4r,6r,6ar)-6-((e)-4-(hydroxyimino)-2-oxotetrahydropyrimidin-1(2h)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl Isobutyrate

2.3 Create Date

2021-09-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅N₃O₇
Molecular Weight	371.39 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	371.16925015 g/mol
Monoisotopic Mass	371.16925015 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	607
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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