Back to Search
Molecule
Dihydrobiopterin
CAS: 6779-87-9 · C9H13N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6779-87-9
- Molecular Formula
- C9H13N5O3
- Molecular Mass
- 239.24 g/mol
Identifiers
CAS Registry Number
6779-87-9
SMILES
C[C@H](O)[C@H](O)C1=Nc2c(O)nc(=N)[nH]c2NC1
InChI Key
FEMXZDUTFRTWPE-DZSWIPIPSA-N
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
Names and Synonyms
- Dihydrobiopterin Synonym
- 4(3H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro- Synonym
- 1,2-Propanediol, 1-(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-, L-erythro- Synonym
- 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-, [S-(R*,S*)]- Synonym
- 4(1H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro- Synonym
- 2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-4(3H)-pteridinone Synonym
- Dihydrobiopterin Synonym
- 7,8-Dihydrobiopterin Synonym
- L-erythro-7,8-Dihydrobiopterin Synonym
- L-erythro-Dihydrobiopterin Synonym
- 7,8-Dihydro-L-biopterin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.24 g/mol | CAS Common Chemistry |
| 239.23500000000004 g/mol | RDKit | |
| 239.235 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrobiopterin | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC=2NCC(=NC12)C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FEMXZDUTFRTWPE-DZSWIPIPSA-N | CAS Common Chemistry |
| Name | Dihydrobiopterin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.60999999999999 Ų | RDKit |
| 137.61 Ų | RDKit | |
| LogP | -1.1655300000000004 | RDKit |
| -1.1655 | RDKit | |
| Molar Refractivity | 59.379500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 239.101839276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 239.24 g/mol. Edit any field — others recompute live.
