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Pentostatin
CAS: 53910-25-1 | C11H16N4O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
53910-25-1
Molecular Formula:
C11H16N4O4
Molecular Mass:
268.27 g/mol
Names and Synonyms:
Pentostatin
Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-
Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (R)-
(8R)-3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
CL 67310465
2′-Deoxycoformycin
NSC 218321
Co-Vidarabine
Pentostatin
Deoxycoformycin
Cl 825
Nipent
Deaminase inhibitor
2′-DCF
Vira A deaminase inhibitor
CI 825
PD-ADI
Co-V
2′-Dexoycoformycin
NSC 247520
Coforin
Identifiers:
SMILES:
OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O
InChI:
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
Key Properties
Melting Point
220-225 °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 | 268.27 g/mol | CAS Common Chemistry |
| 268.273 g/mol | RDKit | |
| 268.117154992 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC3=C2NC=NCC3O)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | Pentostatin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.13000000000001 Ų | RDKit |
| LogP | -0.9890000000000005 | RDKit |
| Molar Refractivity | 65.78810000000001 | RDKit |
