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2′,3′-O-Isopropylideneadenosine
CAS: 362-75-4 | C13H17N5O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
362-75-4
Molecular Formula:
C13H17N5O4
Molecular Mass:
307.31 g/mol
Names and Synonyms:
2′,3′-O-Isopropylideneadenosine
Adenosine, 2′,3′-O-(1-methylethylidene)-
Adenosine, 2′,3′-O-isopropylidene-
Furo[3,4-d]-1,3-dioxole, adenosine deriv.
2′,3′-O-(1-Methylethylidene)adenosine
2′,3′-O-Isopropylideneadenosine
2′,3′-Isopropylideneadenosine
NSC 29413
26: PN: US20070161007 PAGE: 25 claimed sequence
Identifiers:
SMILES:
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21
InChI:
InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
Key Properties
Melting Point
220 °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 | 307.31 g/mol | CAS Common Chemistry |
| 307.12805402400005 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)C4OC(OC14)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCCLUOXEZAHUNS-WOUKDFQISA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 2′,3′-O-Isopropylideneadenosine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.54 Ų | RDKit |
| LogP | -0.18170000000000014 | RDKit |
| Molar Refractivity | 74.55620000000002 | RDKit |
