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4,6-Pteridinedione, 2-Amino-3,5-Dihydro-, Hydrate (1:1)
CAS: 5979-01-1 | C6H7N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5979-01-1
Molecular Formula:
C6H7N5O3
Molecular Mass:
197.15 g/mol
Names and Synonyms:
4,6-Pteridinedione, 2-Amino-3,5-Dihydro-, Hydrate (1:1)
4,6-Pteridinedione, 2-amino-3,5-dihydro-, hydrate (1:1)
4,6-Pteridinediol, 2-amino-, hydrate
4,6-Pteridinedione, 2-amino-1,5-dihydro-, monohydrate
Xanthopterin monohydrate
Identifiers:
SMILES:
N=c1nc(O)c2[nH]c(=O)cnc2[nH]1.O
InChI:
InChI=1S/C6H5N5O2.H2O/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4;/h1H,(H,9,12)(H3,7,8,10,11,13);1H2
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 | 197.15 g/mol | CAS Common Chemistry |
| 197.154 g/mol | RDKit | |
| 197.054889084 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC=2N=CC(=O)NC12.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N5O2.H2O/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4;/h1H,(H,9,12)(H3,7,8,10,11,13);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GXYCFNCAIXIUMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Pteridinedione, 2-amino-3,5-dihydro-, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 150.01 Ų | RDKit |
| LogP | -1.9934300000000003 | RDKit |
| Molar Refractivity | 45.64269999999999 | RDKit |
