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634207-53-7(anhydrous) molecular structure
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sodium (4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate hydrate

ChemBase ID: 153768
Molecular Formular: C17H18ClN5NaO7PS
Molecular Mass: 525.835651
Monoisotopic Mass: 525.02507753
SMILES and InChIs

SMILES:
CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)[O-])O[C@H]1n1c2c(c(ncn2)N)nc1Sc1ccc(cc1)Cl.O.[Na+]
Canonical SMILES:
CO[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1c(Sc2ccc(cc2)Cl)nc2c1ncnc2N.O.[Na+]
InChI:
InChI=1S/C17H17ClN5O6PS.Na.H2O/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9;;/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21);;1H2/q;+1;/p-1/t10-,12-,13-,16-;;/m1../s1
InChIKey:
NVPSOXGMFVFZIS-IPBMGFFTSA-M

Cite this record

CBID:153768 http://www.chembase.cn/molecule-153768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate hydrate
IUPAC Traditional name
sodium (4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]purin-9-yl}-7-methoxy-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate hydrate
Synonyms
8-pCPT-2′-O-Me-cAMP
8-(4-Chlorophenylthio)-2′-O-methyladenosine 3′,5′-cyclic monophosphate monosodium hydrate
CAS Number
634207-53-7(anhydrous)
MDL Number
MFCD11045952
PubChem SID
162247907
24893122
PubChem CID
23679067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C8988 external link Add to cart Please log in.
Data Source Data ID
PubChem 23679067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8321451  H Acceptors
H Donor LogD (pH = 5.5) 0.38351917 
LogD (pH = 7.4) 0.42517522  Log P 0.1781197 
Molar Refractivity 110.8812 cm3 Polarizability 44.094173 Å3
Polar Surface Area 146.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
white expand Show data source
Melting Point
235.5-237.5 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H16N5O6ClPSNa · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C8988 external link
Biochem/physiol Actions
Analog of natural cAMP, potent and specific membrane-permeant activator of exchange factors directly activated by cAMP (Epac or cAMP-GEF), a new receptor for cyclic AMP

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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