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Molecule
Tetrahydrobiopterin
CAS: 17528-72-2 · C9H15N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17528-72-2
- Molecular Formula
- C9H15N5O3
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
17528-72-2
SMILES
CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1
InChI Key
FNKQXYHWGSIFBK-UHFFFAOYSA-N
InChI
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Names and Synonyms
- Tetrahydrobiopterin Synonym
- 4(3H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro- Synonym
- 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro- Synonym
- 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone Synonym
- 5,6,7,8-Tetrahydrobiopterin Synonym
- Tetrahydrobiopterin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.25100000000003 g/mol | RDKit | |
| 241.251 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC=2NCC(NC12)C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrobiopterin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.28 Ų | RDKit |
| LogP | -1.4575299999999998 | RDKit |
| -1.4575 | RDKit | |
| Molar Refractivity | 59.69520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 241.11748934 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
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60
40
20
0 ppm
| 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 = 241.25 g/mol. Edit any field — others recompute live.
