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Molecule
Sapropterin Dihydrochloride
CAS: 69056-38-8 · C9H17Cl2N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69056-38-8
- Molecular Formula
- C9H17Cl2N5O3
- Molecular Mass
- 314.17 g/mol
Identifiers
CAS Registry Number
69056-38-8
SMILES
C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(=N)nc(O)c2N1.Cl.Cl
InChI Key
RKSUYBCOVNCALL-NTVURLEBSA-N
InChI
InChI=1S/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1
Names and Synonyms
- Sapropterin Dihydrochloride Common Name
- 4(3H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-, hydrochloride (1:2), (6R)- Synonym
- 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-, dihydrochloride, [6R-[6R*(1R*,2S*)]]- Synonym
- 4(1H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-, dihydrochloride, (6R)- Synonym
- SUN 0588 Synonym
- (6β)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride Synonym
- Biopten Synonym
- Sapropterin dihydrochloride Synonym
- Shiratori SN 0588 Synonym
- BioMarin T 1401 Synonym
- Kuvan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.17 g/mol | CAS Common Chemistry |
| 314.17300000000006 g/mol | RDKit | |
| 314.173 g/mol | RDKit | |
| 314.167 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(N)NC=2NCC(NC12)C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKSUYBCOVNCALL-NTVURLEBSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C (decomp) | CAS Common Chemistry |
| Name | Sapropterin dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | -0.6139300000000003 | RDKit |
| -0.6139 | RDKit | |
| Molar Refractivity | 74.19120000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 313.070844764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 314.17 g/mol. Edit any field — others recompute live.
