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51116-00-8 molecular structure
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sodium (4aR,6R,7R,7aR)-6-(8-bromo-2-butanamido-6-oxo-6,9-dihydro-1H-purin-9-yl)-7-(butanoyloxy)-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate dihydrate

ChemBase ID: 156148
Molecular Formular: C18H26BrN5NaO11P
Molecular Mass: 622.293471
Monoisotopic Mass: 621.04474959
SMILES and InChIs

SMILES:
CCCC(=O)Nc1[nH]c(=O)c2c(n1)n(c(n2)Br)[C@H]1[C@@H]([C@H]2[C@H](O1)COP(=O)(O2)[O-])OC(=O)CCC.O.[Na+].O
Canonical SMILES:
CCCC(=O)O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1c(Br)nc2c1nc(NC(=O)CCC)[nH]c2=O.O.O.[Na+]
InChI:
InChI=1S/C18H23BrN5O9P.Na.2H2O/c1-3-5-9(25)20-18-22-14-11(15(27)23-18)21-17(19)24(14)16-13(32-10(26)6-4-2)12-8(31-16)7-30-34(28,29)33-12;;;/h8,12-13,16H,3-7H2,1-2H3,(H,28,29)(H2,20,22,23,25,27);;2*1H2/q;+1;;/p-1/t8-,12-,13-,16-;;;/m1.../s1
InChIKey:
OAYGQEGFWDXWTN-AVZZNAHOSA-M

Cite this record

CBID:156148 http://www.chembase.cn/molecule-156148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4aR,6R,7R,7aR)-6-(8-bromo-2-butanamido-6-oxo-6,9-dihydro-1H-purin-9-yl)-7-(butanoyloxy)-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate dihydrate
IUPAC Traditional name
sodium (4aR,6R,7R,7aR)-6-(8-bromo-2-butanamido-6-oxo-1H-purin-9-yl)-7-(butanoyloxy)-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate dihydrate
Synonyms
N2,2′-O-Dibutyrylguanosine 3′,5′-cyclic monophosphate sodium salt dihydrate
CAS Number
51116-00-8
EC Number
256-992-2
MDL Number
MFCD00150552
Beilstein Number
6264591
PubChem SID
162250286
PubChem CID
71312274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34995 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8325742  H Acceptors
H Donor LogD (pH = 5.5) -0.56135046 
LogD (pH = 7.4) -0.5922815  Log P 1.7935967 
Molar Refractivity 115.2692 cm3 Polarizability 45.599205 Å3
Polar Surface Area 182.5 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless 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
≥96% (HPLC) expand Show data source
Impurities
≤0.2% cGMP expand Show data source
≤0.5% N(2)-monobutyrylguanosine-3′,5′-cyclophosphate expand Show data source
≤1% dibutyrylguanosine-3′,5′-cyclophosphate expand Show data source
≤2% 2′-O-monobutyrylguanosine-3′,5′-cyclophosphate expand Show data source
Empirical Formula (Hill Notation)
C18H23N5NaO9P · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34995 external link
Other Notes
Inhibits agonist-induced secretion of amylase from isolated rat pancreatic acini1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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