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Tetrahydrobiopterin
CAS: 17528-72-2 | C9H15N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17528-72-2
Molecular Formula:
C9H15N5O3
Molecular Mass:
241.25 g/mol
Names and Synonyms:
Tetrahydrobiopterin
4(3H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-
4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-
2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone
5,6,7,8-Tetrahydrobiopterin
Tetrahydrobiopterin
Identifiers:
SMILES:
CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.25100000000003 g/mol | RDKit | |
| 241.11748934 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 |
| Molar Refractivity | 59.69520000000002 | RDKit |
