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380886-95-3

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Basic Information
CAS No.: 380886-95-3
Name: Valtorcitabine
Molecular Structure:
Molecular Structure of 380886-95-3 (Valtorcitabine)
Formula: C14H22N4O5
Molecular Weight: 326.35
Synonyms: L-Valine, 3-ester with 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)-2(1H)-pyrimidinone;
Density: 1.53 g/cm3
PSA: 143.68000
LogP: 1.64710
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    Valtorcitabine Molecular Formula C14H22N4O5 Molecular Weight 326.35 CAS Registry Number 380886-95-3 Valtorcitabine Identificati…

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Specification

The cas register number of Valtorcitabine is 380886-95-3. It also can be called as L-Valine, 3'-ester with 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)-2(1H)-pyrimidinone and the IUPAC Name about this chemical is [(2S,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Physical properties about Valtorcitabine are: (1)XLogP3: -0.9; (2)H-Bond Donor: 3; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 6; (5)Tautomer Count: 3; (6)Exact Mass: 326.15902; (7)MonoIsotopic Mass: 326.15902; (8)Topological Polar Surface Area: 141; (9)Heavy Atom Count: 23; (10)Complexity: 533; (11)Defined Atom StereoCenter Count: 3; (12)Undefined Atom StereoCenter Count: 1; (13)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(C(=O)OC1CC(OC1CO)N2C=CC(=NC2=O)N)N
(2)Isomeric SMILES: CC(C)[C@@H](C(=O)O[C@@H]1CC(O[C@H]1CO)N2C=CC(=NC2=O)N)N
(3)InChI: InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11?,12+/m1/s1
(4)InChIKey: VFCYZPOEGWLYRM-IGYALAGJSA-N