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112898-14-3 molecular structure
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({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine

ChemBase ID: 131360
Molecular Formular: C31H41N6O17P3
Molecular Mass: 862.608523
Monoisotopic Mass: 862.17410377
SMILES and InChIs

SMILES:
CCN(CC)CC.c1ccc(cc1)C(=O)c1ccc(cc1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc([nH]c2=O)N)O)O
Canonical SMILES:
O[C@@H]1[C@@H](COC(=O)c2ccc(c(c2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)C(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.CCN(CC)CC
InChI:
InChI=1S/C25H26N5O17P3.C6H15N/c26-25-28-21-17(22(34)29-25)27-11-30(21)23-20(33)19(32)16(45-23)10-43-24(35)13-6-7-15(18(31)12-4-2-1-3-5-12)14(8-13)9-44-49(39,40)47-50(41,42)46-48(36,37)38;1-4-7(5-2)6-3/h1-8,11,16,19-20,23,32-33H,9-10H2,(H,39,40)(H,41,42)(H2,36,37,38)(H3,26,28,29,34);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
InChIKey:
CNSQGQVWUOCIHW-WBLDMZOZSA-N

Cite this record

CBID:131360 http://www.chembase.cn/molecule-131360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine
IUPAC Traditional name
({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid; triethylamine
Synonyms
Benzoylbenzoyl-GTP
2′-3′-O-(4-Benzoylbenzoyl)guanosine 5′-triphosphate triethylammonium salt
CAS Number
112898-14-3
MDL Number
MFCD00058552
PubChem SID
162225638
PubChem CID
71308426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B6521 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.82094854  H Acceptors 16 
H Donor LogD (pH = 5.5) -7.137069 
LogD (pH = 7.4) -7.896676  Log P -0.43142393 
Molar Refractivity 164.4532 cm3 Polarizability 63.707836 Å3
Polar Surface Area 338.18 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B6521 external link
Other Notes
Mixed isomers

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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