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2,16-Kauranediol 2-O-beta-D-allopyranoside

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Name

2,16-Kauranediol 2-O-beta-D-allopyranoside

EINECS N/A
CAS No. 474893-07-7 Density 1.27±0.1 g/cm3(Predicted)
PSA 119.61000 LogP 1.96520
Solubility N/A Melting Point N/A
Formula C17H26N3O8PS2 Boiling Point 618.9±55.0 °C(Predicted)
Molecular Weight 495.51 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 474893-07-7 (2,16-Kauranediol 2-O-beta-D-allopyraside) Hazard Symbols N/A
Synonyms

Ptr 1;16-Kauranediol 2-O-β-D-allopyranoside;2,16-Kauranediol2-O-β-D-allopyranoside;2,16-Kauranediol 2-O-β-D-allopyranoside;2,16-Kauranediol 2-O-beta-D-allopyraside;2,16-Kauranediol 2-O-beta-D-allopyranoside;β-D-Allopyranoside, (2β)-16-hydroxykauran-2-yl

 

2,16-Kauranediol 2-O-beta-D-allopyranoside Specification

The CAS registry number of 2,16-Kauranediol 2-O-beta-D-allopyranoside is 474893-07-7. This chemical's molecular formula is C17H26N3O8PS2 and molecular weight is 495.507401. Its IUPAC name is called S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate.

Properties computed from Structure of this chemical are: (1)Molecular Weight: 495.507401 [g/mol]; (2)Molecular Formula: C17H26N3O8PS2; (3)XLogP3: -1.4; (4)H-Bond Donor: 1; (5)H-Bond Acceptor: 8; (6)Rotatable Bond Count: 14; (7)Tautomer Count: 3; (8)Exact Mass: 495.089893; (9)MonoIsotopic Mass: 495.089893; (10)Topological Polar Surface Area: 197; (11)Heavy Atom Count: 31; (12)Formal Charge: 0; (13)Complexity: 753; (14)Isotope Atom Count: 0; (15)Defined Atom StereoCenter Count: 2; (16)Undefined Atom StereoCenter Count: 0; (17)Defined Bond StereoCenter Count: 0; (18)Undefined Bond StereoCenter Count: 0; (19)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)SCCOP(=O)(OCCSC(=O)C)OCC1CCC(O1)N2C=CC(=NC2=O)N
(2)Isomeric SMILES: CC(=O)SCCOP(=O)(OCCSC(=O)C)OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N
(3)InChI: InChI=1S/C17H26N3O8PS2/c1-12(21)30-9-7-25-29(24,26-8-10-31-13(2)22)27-11-14-3-4-16(28-14)20-6-5-15(18)19-17(20)23/h5-6,14,16H,3-4,7-11H2,1-2H3,(H2,18,19,23)/t14-,16+/m0/s1
(4)InChIKey: NDOUUFSLLRPBAL-GOEBONIOSA-N

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