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604-98-8 molecular structure
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4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid

ChemBase ID: 3353
Molecular Formular: C25H40N7O19P3S
Molecular Mass: 867.606883
Monoisotopic Mass: 867.13125299
SMILES and InChIs

SMILES:
CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O
Canonical SMILES:
O=C(NCCSC(=O)CCC(=O)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI:
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18+,19-,20-,24+/m0/s1
InChIKey:
VNOYUJKHFWYWIR-LJEXEIFSSA-N

Cite this record

CBID:3353 http://www.chembase.cn/molecule-3353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid
IUPAC Traditional name
@succinyl-coenzyme A
Synonyms
Succinyl-Coenzyme A
CAS Number
604-98-8
PubChem SID
160966794
46506270
PubChem CID
46936759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.8133053  H Acceptors 19 
H Donor 10  LogD (pH = 5.5) -12.18477 
LogD (pH = 7.4) -15.465519  Log P -7.1542997 
Molar Refractivity 183.1013 cm3 Polarizability 73.07648 Å3
Polar Surface Area 400.93 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 
Log P -0.61  LOG S -2.35 
Solubility (Water) 3.84e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03699 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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