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Molecule
4,6-Pteridinedione, 2-Amino-3,5-Dihydro-, Hydrate (1:1)
CAS: 5979-01-1 · C6H7N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5979-01-1
- Molecular Formula
- C6H7N5O3
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
5979-01-1
SMILES
N=c1nc(O)c2[nH]c(=O)cnc2[nH]1.O
InChI Key
GXYCFNCAIXIUMR-UHFFFAOYSA-N
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
Names and Synonyms
- 4,6-Pteridinedione, 2-Amino-3,5-Dihydro-, Hydrate (1:1) Synonym
- 4,6-Pteridinedione, 2-amino-3,5-dihydro-, hydrate (1:1) Synonym
- 4,6-Pteridinediol, 2-amino-, hydrate Synonym
- 4,6-Pteridinedione, 2-amino-1,5-dihydro-, monohydrate Synonym
- Xanthopterin monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.154 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 |
| -1.9934 | RDKit | |
| -1.88 | chempirical lib | |
| Molar Refractivity | 45.64269999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.054889084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 197.15 g/mol. Edit any field — others recompute live.
