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Molecule
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
Identifiers
CAS Registry Number
6903-79-3
SMILES
CN(CCOP(=O)(O)O)C(=N)N
InChI Key
FOIPWTMKYXWFGC-UHFFFAOYSA-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)
Names and Synonyms
- Creatinolfosfate Common Name
- Guanidine, N-methyl-N-[2-(phosphonooxy)ethyl]- Synonym
- Guanidine, 1-(2-hydroxyethyl)-1-methyl-, dihydrogen phosphate (ester) Synonym
- Guanidine, 1-(2-hydroxyethyl)-1-methyl-, dihydrogen phosphate Synonym
- N-Methyl-N-[2-(phosphonooxy)ethyl]guanidine Synonym
- Creatinol O-phosphate Synonym
- N-Methyl-N-(β-hydroxyethyl)guanidine O-phosphate Synonym
- Aplodan Synonym
- O-Phosphate of N-methyl-N-(β-hydroxyethyl)guanidine Synonym
- 2-(1-Methylguanidino)ethyl phosphate Synonym
- Creatinol phosphate Synonym
- Creatinolfosfate Synonym
- 2-(1-Methylguanidino)ethyl dihydrogen phosphate Synonym
- 2-[Carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.13 g/mol | CAS Common Chemistry |
| 197.13100000000003 g/mol | RDKit | |
| 197.131 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 |
| 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 |
| 119.87 Ų | RDKit | |
| 121.38 Ų | chempirical lib | |
| LogP | -1.0790300000000002 | RDKit |
| -1.079 | RDKit | |
| Molar Refractivity | 42.540200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 197.05654249399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 197.13 g/mol. Edit any field — others recompute live.
