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6,7-Dimethylpterin
CAS: 611-55-2 | C8H9N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-55-2
Molecular Formula:
C8H9N5O
Molecular Mass:
191.19 g/mol
Names and Synonyms:
6,7-Dimethylpterin
4(3H)-Pteridinone, 2-amino-6,7-dimethyl-
4(1H)-Pteridinone, 2-amino-6,7-dimethyl-
4-Pteridinol, 2-amino-6,7-dimethyl-
2-Amino-6,7-dimethyl-4(3H)-pteridinone
2-Amino-4-hydroxy-6,7-dimethylpteridine
6,7-Dimethylpterin
2-Amino-6,7-dimethylpteridin-4-ol
NSC 31671
2-Amino-6,7-dimethyl-4-hydroxypteridine
2-Amino-6,7-dimethyl-1H-pteridin-4-one
2-Amino-6,7-dimethyl-4,8-dihydropteridin-4-one
2-Amino-6,7-dimethyl-3,4-dihydropteridin-4-one
Identifiers:
SMILES:
Cc1nc2[nH]c(=N)nc(O)c2nc1C
InChI:
InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)
Key Properties
Melting Point
>260 °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 | 191.19 g/mol | CAS Common Chemistry |
| 191.194 g/mol | RDKit | |
| 191.080709908 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N=C2NC(=C(N=C12)C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKWZUPPXTCQQJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | 6,7-Dimethylpterin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.54 Ų | RDKit |
| LogP | 0.15481000000000006 | RDKit |
| Molar Refractivity | 48.67720000000001 | RDKit |
