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Creatinolfosfate
CAS: 6903-79-3 | C4H12N3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6903-79-3
Molecular Formula:
C4H12N3O4P
Molecular Mass:
197.13 g/mol
Names and Synonyms:
Creatinolfosfate
Guanidine, N-methyl-N-[2-(phosphonooxy)ethyl]-
Guanidine, 1-(2-hydroxyethyl)-1-methyl-, dihydrogen phosphate (ester)
Guanidine, 1-(2-hydroxyethyl)-1-methyl-, dihydrogen phosphate
N-Methyl-N-[2-(phosphonooxy)ethyl]guanidine
Creatinol O-phosphate
N-Methyl-N-(β-hydroxyethyl)guanidine O-phosphate
Aplodan
O-Phosphate of N-methyl-N-(β-hydroxyethyl)guanidine
2-(1-Methylguanidino)ethyl phosphate
Creatinol phosphate
Creatinolfosfate
2-(1-Methylguanidino)ethyl dihydrogen phosphate
2-[Carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate
Identifiers:
SMILES:
CN(CCOP(=O)(O)O)C(=N)N
InChI:
InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)
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 | 197.13 g/mol | CAS Common Chemistry |
| 197.13100000000003 g/mol | RDKit | |
| 197.05654249399998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Creatinolfosfate | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OCCN(C(=N)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FOIPWTMKYXWFGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Creatinol O-phosphate | CAS Common Chemistry |
| Creatinolfosfate | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.86999999999999 Ų | RDKit |
| LogP | -1.0790300000000002 | RDKit |
| Molar Refractivity | 42.540200000000006 | RDKit |
