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Molecule
Urea, N-(Aminoiminomethyl)-, Phosphate (1:?)
CAS: 17675-60-4 · C2H9N4O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17675-60-4
- Molecular Formula
- C2H9N4O5P
- Molecular Mass
- 200.09 g/mol
Identifiers
CAS Registry Number
17675-60-4
SMILES
N=C(N)NC(=N)O.O=P(O)(O)O
InChI Key
ZHURYQINAXWNAH-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N4O.H3O4P/c3-1(4)6-2(5)7;1-5(2,3)4/h(H6,3,4,5,6,7);(H3,1,2,3,4)
Names and Synonyms
- Urea, N-(Aminoiminomethyl)-, Phosphate (1:?) Synonym
- Urea, N-(aminoiminomethyl)-, phosphate (1:?) Synonym
- Urea, amidino-, phosphate Synonym
- Urea, (aminoiminomethyl)-, phosphate Synonym
- Guanylurea phosphate Synonym
- Dicyandiamidine phosphate Synonym
- Apinon 403 Synonym
- Apinon 404 Synonym
- Apinon 405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.09 g/mol | CAS Common Chemistry |
| 200.091 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.62 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)NC(=N)N.O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4O.H3O4P/c3-1(4)6-2(5)7;1-5(2,3)4/h(H6,3,4,5,6,7);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHURYQINAXWNAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-188 °C (decomp) | CAS Common Chemistry |
| Name | Urea, N-(aminoiminomethyl)-, phosphate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 183.73999999999998 Ų | RDKit |
| 183.74 Ų | RDKit | |
| 173.63 Ų | chempirical lib | |
| LogP | -1.9663599999999994 | RDKit |
| -1.9664 | RDKit | |
| -1.79 | chempirical lib | |
| Molar Refractivity | 39.668200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.03105601800002 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
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MW = 200.09 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
