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2,2′-Anhydrouridine
CAS: 3736-77-4 | C9H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3736-77-4
Molecular Formula:
C9H10N2O5
Molecular Mass:
226.19 g/mol
Names and Synonyms:
2,2′-Anhydrouridine
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, (2R,3R,3aS,9aR)-
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, [2R-(2α,3β,3aβ,9aβ)]-
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-
(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one
O2,2′-Cyclouridine
2,2′-O-Cyclouridine
2,2′-Anhydro-1-β-D-arabino-furanosyluracil
2,2′-Anhydrouridine
2,2′-Anhydro-N1-(β-D-arabinofuranosyl)uracil
2,2′-Anhydro(1-β-D-arabinofuranosyl)uracil
β-D-2′,2-O-Cycloarabinouridine
O2,2′-Anhydrouridine
NSC 157148
Identifiers:
SMILES:
O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChI:
InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
Key Properties
Melting Point
234-235 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.19 g/mol | CAS Common Chemistry |
| 226.18800000000002 g/mol | RDKit | |
| 226.05897142 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2OC3C(O)C(OC3N2C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUGITDASWNOAGG-CCXZUQQUSA-N | CAS Common Chemistry |
| Melting Point | 234-235 °C | CAS Common Chemistry |
| Name | 2,2′-Anhydrouridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.81000000000002 Ų | RDKit |
| LogP | -1.7451000000000005 | RDKit |
| Molar Refractivity | 49.91560000000002 | RDKit |
