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Molecule
Pterin
CAS: 2236-60-4 · C6H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2236-60-4
- Molecular Formula
- C6H5N5O
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
2236-60-4
SMILES
N=c1nc(O)c2nccnc2[nH]1
InChI Key
HNXQXTQTPAJEJL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
Names and Synonyms
- Pterin Common Name
- 4(3H)-Pteridinone, 2-amino- Synonym
- 4(1H)-Pteridinone, 2-amino- Synonym
- 2-Amino-4(3H)-pteridinone Synonym
- Pterin Synonym
- 2-Amino-4-hydroxypteridine Synonym
- Pteridoxamine Synonym
- 2-Amino-4-pteridone Synonym
- 4-Oxopterin Synonym
- 4-Oxo-2-aminopteridine Synonym
- 2-Amino-4(1H)-pteridinone Synonym
- 2-Amino-4-oxopteridine Synonym
- 2-Aminopteridin-4-one Synonym
- Pterine Synonym
- NSC 11540 Synonym
- NSC 170929 Synonym
- NSC 18696 Synonym
- 2-Amino-1,4-dihydropteridin-4-one Synonym
- 2-Amino-4,8-dihydropteridin-4-one Synonym
- 2-Aminopteridin-4-ol Synonym
- 2-Amino-1H-pteridin-4-one Synonym
- 2-Amino-3,4-dihydropteridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pterin | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N=C2NC=CN=C12)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HNXQXTQTPAJEJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Pterin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.53999999999999 Ų | RDKit |
| 98.54 Ų | RDKit | |
| LogP | -0.4620300000000001 | RDKit |
| -0.462 | RDKit | |
| Molar Refractivity | 39.2032 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.04940978 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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
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MW = 163.14 g/mol. Edit any field — others recompute live.
