2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-

HCID 457982

Notes Reactions

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Basic information

CAS: 15981-92-7
Standard SMILES: Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1CO
InChIKey: JCSNHEYOIASGKU-BWZBUEFSSA-N
Molecular formula: C10H12N2O4
Average molar mass: 224.21 g/mol

Names & identifiers

Preferred name: 2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-
IUPAC: (1R,9R,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
English name: 2,3'-Anhydrothymidine
Molecular formula: C10H12N2O4
Molecular weight: 224.21

Names & synonyms

Anhydrothymidine15981-92-7O2,3'-Cyclothymidine2,3'-O-CyclothymidineNSC 1446012,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-2,5-Methano-5H,9H-pyrimido(2,1-b)(1,5,3)dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-RefChem:2477242,3'-ANHYDROTHYMIDINEAHT

Show more names

2,3'-Anhydro-D-thymidine2’-Deoxy-3’,2-anhydro-5-methyluridine2,3'-Anhydro-1-(2'-deoxy--D-threo-pentofuranosyl)thymine2,3’-Anhydrothymidine, 2’-Deoxy-3’,2-anhydro-5-methyluridine(2R,3R,5R)-2,3-Dihydro-3-(hydroxyMethyl)-8-Methyl-2,5-Methano-5H,9H-pyriMido[2,1-b][1,5,3]dioxazepin-9-one

NSC144601(2R,3R,5R)-3-(Hydroxymethyl)-8-methyl-2,3-dihydro-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9(5H)-one2,3??-Anhydrothymidinehydroxymethyl(methyl)[?]oneorb1907865CHEMBL3144335SCHEMBL20595775TNU1139

Database identifiers

CAS: 15981-92-7
PubChem CID: 457982
ChEMBL: CHEMBL3144335
Nikkaji: J1.162.067A

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 71.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 404

Physicochemical properties

Melting point: 246 · 246-247oC
Boiling point: 381.8 · 381.8±52.0 °C(Predicted)
Density: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 13.97 · 13.97±0.10(Predicted)
color: White
InChI: 1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m1/s1
InChIKey: JCSNHEYOIASGKU-BWZBUEFSSA-N
SMILES: CC1=C[N@@H]2[C@H]3C[C@@H](OC2=NC1=O)[C@@H](CO)O3
UNSPSC Code: 41106305 · 41106305
NACRES: 51 · NA.51
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids