Tetradecanoicacid,2,3,3a,9a-tetrahydro-2-(hydroxymethyl)-6-imino-6H-furo[2',3':4,5]oxazolo[3,2-a]pyr 53758-26-2

Details:

Identification and Related Records
【Name】
Tetradecanoicacid,2,3,3a,9a-tetrahydro-2-(hydroxymethyl)-6-imino-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ylester, monohydrochloride, [2R-(2a,3b,3ab,9ab)]- (9CI)
【Iupac name】
[2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2][1,3]oxazolo[3,
4-a]pyrimidin-3-yl] tetradecanoate
【CAS Registry number】
53758-26-2
【Synonyms】
6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidine,tetradecanoic acid deriv.
NSC 281720
【Molecular Formula】
C23H37 N3 O5 . Cl H (Products with the same molecular formula)
【Molecular Weight】
435.557
【Inchi】
InChI=1/C23H37N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(28)30-20-17(16-27)29-22-21(20)31-23-25-18(24)14-15-26(22)23/h14-15,17,20-22,24,27H,2-13,16H2,1H3/b24-18+
【Canonical SMILES】
CCCCCCCCCCCCCC(=O)OC1C(OC2C1OC3=NC(=N)C=CN23)CO
Chemical and Physical Properties
【Density】
1.27g/cm3
【Boiling Point】
537.8°Cat760mmHg
【Refractive Index】
1.589
【Flash Point】
279°C
【Computed Properties】
Molecular Weight:435.55698 [g/mol]
Molecular Formula:C23H37N3O5
XLogP3:3.9
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:15
Exact Mass:435.273321
MonoIsotopic Mass:435.273321
Topological Polar Surface Area:104
Heavy Atom Count:31
Formal Charge:0
Complexity:666
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:4
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:15.8
Conformer Sampling RMSD:1.8
CID Conformer Count:132