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Molecule
2,4-Diamino-6-Hydroxymethylpteridine
CAS: 945-24-4 · C7H8N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 945-24-4
- Molecular Formula
- C7H8N6O
- Molecular Mass
- 192.18 g/mol
Identifiers
CAS Registry Number
945-24-4
SMILES
N=c1nc2ncc(CO)nc2c(N)[nH]1
InChI Key
CYNARAWTVHQHDI-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,4-Diamino-6-Hydroxymethylpteridine Synonym
- 6-Pteridinemethanol, 2,4-diamino- Synonym
- 2,4-Diamino-6-pteridinemethanol Synonym
- 2,4-Diamino-6-hydroxymethylpteridine Synonym
- (2,4-Diaminopteridin-6-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.18 g/mol | CAS Common Chemistry |
| 192.182 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 |
| -1.0931 | RDKit | |
| Molar Refractivity | 47.8736 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 192.075958876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 192.18 g/mol. Edit any field — others recompute live.
