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71519-72-7 molecular structure
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sodium sodium hydride hydrogen [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate

ChemBase ID: 295357
Molecular Formular: C4H9N3Na2O5P
Molecular Mass: 256.084661
Monoisotopic Mass: 256.0075206
SMILES and InChIs

SMILES:
CN(CC(=O)O)C(=N)NP(=O)(O)[O-].[Na].[Na+]
Canonical SMILES:
OC(=O)CN(C(=N)NP(=O)(O)[O-])C.[Na].[Na+]
InChI:
InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;;+1/p-1
InChIKey:
QIUXLHULXVWEJO-UHFFFAOYSA-M

Cite this record

CBID:295357 http://www.chembase.cn/molecule-295357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium sodium hydride hydrogen [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
IUPAC Traditional name
sodium sodium hydride hydrogen 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
Synonyms
Sodium creatine phosphate dibasic tetrahydrate
Creatine phosphate disodium salt tetrahydrate
四水合肌酸磷酸二钠盐
CAS Number
71519-72-7
EC Number
213-074-6
MDL Number
MFCD00150192
PubChem SID
180680888
PubChem CID
73995028

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0991335  H Acceptors
H Donor LogD (pH = 5.5) -4.6075225 
LogD (pH = 7.4) -7.4003296  Log P -2.2505374 
Molar Refractivity 52.0562 cm3 Polarizability 16.328691 Å3
Polar Surface Area 136.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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