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Molecule
Biopterin
CAS: 22150-76-1 · C9H11N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22150-76-1
- Molecular Formula
- C9H11N5O3
- Molecular Mass
- 237.22 g/mol
Identifiers
CAS Registry Number
22150-76-1
SMILES
C[C@H](O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1
InChI Key
LHQIJBMDNUYRAM-DZSWIPIPSA-N
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1
Names and Synonyms
- Biopterin Common Name
- 4(1H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]- Synonym
- 4(3H)-Pteridinone, 2-amino-6-(L-erythro-1,2-dihydroxypropyl)- Synonym
- 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-, [S-(R*,S*)]- Synonym
- 2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-pteridinone Synonym
- Biopterin Synonym
- L-erythro-Biopterin Synonym
- Pterin H B2 Synonym
- L-Biopterin Synonym
- 6-Biopterin Synonym
- (-)-Biopterin Synonym
- NSC 339699 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.22 g/mol | CAS Common Chemistry |
| 237.21900000000002 g/mol | RDKit | |
| 237.219 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biopterin | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N=C2NC=C(N=C12)C(O)C(O)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Biopterin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.0 Ų | RDKit |
| LogP | -1.0478300000000003 | RDKit |
| -1.0478 | RDKit | |
| -0.95 | chempirical lib | |
| Molar Refractivity | 55.84380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.086189212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 237.22 g/mol. Edit any field — others recompute live.
