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2,4-Diamino-6-Hydroxymethylpteridine
CAS: 945-24-4 | C7H8N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
945-24-4
Molecular Formula:
C7H8N6O
Molecular Mass:
192.18 g/mol
Names and Synonyms:
2,4-Diamino-6-Hydroxymethylpteridine
6-Pteridinemethanol, 2,4-diamino-
2,4-Diamino-6-pteridinemethanol
2,4-Diamino-6-hydroxymethylpteridine
(2,4-Diaminopteridin-6-yl)methanol
Identifiers:
SMILES:
N=c1nc2ncc(CO)nc2c(N)[nH]1
InChI:
InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)
Key Properties
Melting Point
333-334 °C (decomp)
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 | 192.18 g/mol | CAS Common Chemistry |
| 192.182 g/mol | RDKit | |
| 192.075958876 g/mol | RDKit | |
| Canonical SMILES | OCC=1N=C2C(=NC1)N=C(N=C2N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CYNARAWTVHQHDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 333-334 °C (decomp) | CAS Common Chemistry |
| Name | 2,4-Diamino-6-hydroxymethylpteridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.56 Ų | RDKit |
| LogP | -1.0931300000000002 | RDKit |
| Molar Refractivity | 47.8736 | RDKit |
