Back to Search
Molecule
Pentostatin
CAS: 53910-25-1 · C11H16N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53910-25-1
- Molecular Formula
- C11H16N4O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
53910-25-1
SMILES
OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O
InChI Key
FPVKHBSQESCIEP-JQCXWYLXSA-N
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
Names and Synonyms
- Pentostatin Synonym
- Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)- Synonym
- Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (R)- Synonym
- (8R)-3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol Synonym
- CL 67310465 Synonym
- 2′-Deoxycoformycin Synonym
- NSC 218321 Synonym
- Co-Vidarabine Synonym
- Pentostatin Synonym
- Deoxycoformycin Synonym
- Cl 825 Synonym
- Nipent Synonym
- Deaminase inhibitor Synonym
- 2′-DCF Synonym
- Vira A deaminase inhibitor Synonym
- CI 825 Synonym
- PD-ADI Synonym
- Co-V Synonym
- 2′-Dexoycoformycin Synonym
- NSC 247520 Synonym
- Coforin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.273 g/mol | RDKit | |
| 269.281 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.13000000000001 Ų | RDKit |
| 112.13 Ų | RDKit | |
| 118.67 Ų | chempirical lib | |
| LogP | -0.9890000000000005 | RDKit |
| -0.989 | RDKit | |
| Molar Refractivity | 65.78810000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| Exact Mass | 268.117154992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N4O4.
