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CAS 2346620-55-9 manufacturers and suppliers on PharmaCompass

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CAS 2346620-55-9
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

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 Weight 371.39 g/mol
Molecular Formula C16H25N3O7
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass371.16925015 g/mol
Monoisotopic Mass371.16925015 g/mol
Topological Polar Surface Area119 Ų
Heavy Atom Count26
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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