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Molecule
2,2′-Anhydrouridine
CAS: 3736-77-4 · C9H10N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3736-77-4
- Molecular Formula
- C9H10N2O5
- Molecular Mass
- 226.19 g/mol
Identifiers
CAS Registry Number
3736-77-4
SMILES
O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChI Key
UUGITDASWNOAGG-CCXZUQQUSA-N
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
Names and Synonyms
- 2,2′-Anhydrouridine Systematic Name
- 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)- Synonym
- 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)]- Synonym
- 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer Synonym
- 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- Synonym
- (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 Synonym
- O2,2′-Cyclouridine Synonym
- 2,2′-O-Cyclouridine Synonym
- 2,2′-Anhydro-1-β-D-arabino-furanosyluracil Synonym
- 2,2′-Anhydrouridine Synonym
- 2,2′-Anhydro-N1-(β-D-arabinofuranosyl)uracil Synonym
- 2,2′-Anhydro(1-β-D-arabinofuranosyl)uracil Synonym
- β-D-2′,2-O-Cycloarabinouridine Synonym
- O2,2′-Anhydrouridine Synonym
- NSC 157148 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.19 g/mol | CAS Common Chemistry |
| 226.18800000000002 g/mol | RDKit | |
| 226.188 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.81000000000002 Ų | RDKit |
| 93.81 Ų | RDKit | |
| 100.35 Ų | chempirical lib | |
| LogP | -1.7451000000000005 | RDKit |
| -1.7451 | RDKit | |
| Molar Refractivity | 49.91560000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 226.05897142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 226.19 g/mol. Edit any field — others recompute live.
