chempirical

Creatinolfosfate

C4H12N3O4PCAS 6903-79-3197.13 g/mol

Open in Covalent MOL file
NOPOOHOHNHH2N
GuanidinePhosphate

Properties

Molecular formula
C4H12N3O4P
Molar mass
197.13 g/mol
Exact mass
197.0565 Da
logP
-1.08Crippen estimate
Polar surface area
119.9 Ų
H-bond donors / acceptors
4 / 3
Rotatable bonds
4

Identifiers

CAS number
6903-79-3
SMILES
CN(CCOP(=O)(O)O)C(=N)N
InChIKey
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)

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Names and synonyms

12 names
  • 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
  • 2-(1-Methylguanidino)ethyl dihydrogen phosphate
  • 2-[Carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate

Work with Creatinolfosfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Creatinol sulfate50648-53-844 % similar Creatine57-00-143 % similar Phosphorylethanolamine1071-23-442 % similar Monolauryl phosphate2627-35-241 % similar Creapure6020-87-740 % similar O-Phospho-dl-serine17885-08-431 % similar Phosphoserine407-41-031 % similar N1,N1-Dimethylguanidine sulfate (2:1)598-65-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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