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104809-20-3 molecular structure
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lithium(1+) ion (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl)oxy]methyl}oxolane-3,4-diol

ChemBase ID: 130961
Molecular Formular: C11H17LiN5O12P3
Molecular Mass: 511.141263
Monoisotopic Mass: 511.02466045
SMILES and InChIs

SMILES:
[Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(CP(=O)(O)OP(=O)(O)[O-])O)O)O)N
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(CP(=O)(OP(=O)(O)[O-])O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[Li+]
InChI:
InChI=1S/C11H18N5O12P3.Li/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25;/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
InChIKey:
NVHVREPTGDOYIC-YCSZXMBFSA-M

Cite this record

CBID:130961 http://www.chembase.cn/molecule-130961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
lithium(1+) ion (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl)oxy]methyl}oxolane-3,4-diol
IUPAC Traditional name
lithium(1+) ion (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]methyl(hydroxy)phosphoryl}oxy)methyl]oxolane-3,4-diol
Synonyms
AMP-CPP
α,β-Methyleneadenosine 5′-triphosphate lithium salt
CAS Number
104809-20-3
MDL Number
MFCD00148925
PubChem SID
162225239
24277720
PubChem CID
23702957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6517 external link Add to cart Please log in.
Data Source Data ID
PubChem 23702957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.02609  H Acceptors 14 
H Donor LogD (pH = 5.5) -10.425104 
LogD (pH = 7.4) -10.853513  Log P -6.1015882 
Molar Refractivity 97.0463 cm3 Polarizability 39.508575 Å3
Polar Surface Area 272.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble100 mg/mL expand Show data source
Apperance
white solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... P2RX1(5023) expand Show data source
Purity
≥93% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M6517 external link
Biochem/physiol Actions
P2 purinoceptor agonist that is more potent than ATP at the P2X subtype.
Physical form
hygroscopic solid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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