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Nelarabine
CAS: 121032-29-9 | C11H15N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121032-29-9
Molecular Formula:
C11H15N5O5
Molecular Mass:
297.27 g/mol
Names and Synonyms:
Nelarabine
9H-Purin-2-amine, 9-β-D-arabinofuranosyl-6-methoxy-
9-β-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine
506u
Nelzarabine
MAY
GW 506U78
Nelarabine
Arranon
Atriance
Identifiers:
SMILES:
COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
Key Properties
Melting Point
208-210 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
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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 | 297.27 g/mol | CAS Common Chemistry |
| 297.271 g/mol | RDKit | |
| 297.10731857999997 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC(=NC32)N)OC)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXOXBSCIXZEQEQ-UHTZMRCNSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Nelarabine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.5 Ų | RDKit |
| LogP | -2.141029999999999 | RDKit |
| Molar Refractivity | 67.29480000000002 | RDKit |
