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Molecule
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
Identifiers
CAS Registry Number
611-55-2
SMILES
Cc1nc2[nH]c(=N)nc(O)c2nc1C
InChI Key
ZKWZUPPXTCQQJL-UHFFFAOYSA-N
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)
Names and Synonyms
- 6,7-Dimethylpterin Systematic Name
- 4(3H)-Pteridinone, 2-amino-6,7-dimethyl- Synonym
- 4(1H)-Pteridinone, 2-amino-6,7-dimethyl- Synonym
- 4-Pteridinol, 2-amino-6,7-dimethyl- Synonym
- 2-Amino-6,7-dimethyl-4(3H)-pteridinone Synonym
- 2-Amino-4-hydroxy-6,7-dimethylpteridine Synonym
- 6,7-Dimethylpterin Synonym
- 2-Amino-6,7-dimethylpteridin-4-ol Synonym
- NSC 31671 Synonym
- 2-Amino-6,7-dimethyl-4-hydroxypteridine Synonym
- 2-Amino-6,7-dimethyl-1H-pteridin-4-one Synonym
- 2-Amino-6,7-dimethyl-4,8-dihydropteridin-4-one Synonym
- 2-Amino-6,7-dimethyl-3,4-dihydropteridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.194 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 |
| 0.1548 | RDKit | |
| Molar Refractivity | 48.67720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 191.080709908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 191.19 g/mol. Edit any field — others recompute live.
