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102029-52-7 molecular structure
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trisodium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

ChemBase ID: 102996
Molecular Formular: C25H37N7Na3O18P3S
Molecular Mass: 917.552973
Monoisotopic Mass: 917.08217111
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1OP(=O)(O)[O-])n1cnc2c1ncnc2N
Canonical SMILES:
O=C(NCCSC(=O)CC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C25H40N7O18P3S.3Na/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;;;/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);;;/q;3*+1/p-3
InChIKey:
KJJYKBIEKQJXHM-UHFFFAOYSA-K

Cite this record

CBID:102996 http://www.chembase.cn/molecule-102996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
IUPAC Traditional name
tripotassium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
Synonyms
ACETOACETYL COENZYME A SODIUM SALT
CAS Number
102029-52-7
PubChem SID
162090218
PubChem CID
44134488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02150224 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.82524794  H Acceptors 18 
H Donor LogD (pH = 5.5) -10.05977 
LogD (pH = 7.4) -12.275877  Log P -6.5200286 
Molar Refractivity 178.7381 cm3 Polarizability 72.16904 Å3
Polar Surface Area 389.19 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
90-95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150224 external link
Sodium Salt
Purity: 90-95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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