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107148-01-6 molecular structure
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{2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}[({[({[({2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid sodium

ChemBase ID: 134277
Molecular Formular: C20H25N10NaO22P5
Molecular Mass: 935.324875
Monoisotopic Mass: 934.97306492
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(C=O)OC(C=O)n1cnc2c1ncnc2N)C=O)N.[Na]
Canonical SMILES:
O=CC(OC(n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC(OC(n1cnc2c1ncnc2N)C=O)C=O)O)O)O)O)O.[Na]
InChI:
InChI=1S/C20H25N10O22P5.Na/c21-17-15-19(25-7-23-17)29(9-27-15)13(3-33)47-11(1-31)5-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-6-12(2-32)48-14(4-34)30-10-28-16-18(22)24-8-26-20(16)30;/h1-4,7-14H,5-6H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26);
InChIKey:
GLJPHNVVXPHWKJ-UHFFFAOYSA-N

Cite this record

CBID:134277 http://www.chembase.cn/molecule-134277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}[({[({[({2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid sodium
IUPAC Traditional name
2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy({[({2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid sodium
Synonyms
P1,P5-Di(adenosi 2′,3′-dialdehyde-5′) pentaphosphate
P1,P5-Di(adenosine-5′) pentaphosphate, periodate oxidized sodium salt
CAS Number
107148-01-6
MDL Number
MFCD00057995
PubChem SID
162228554
24894246
PubChem CID
16219291

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.40747494  H Acceptors 24 
H Donor LogD (pH = 5.5) -15.937936 
LogD (pH = 7.4) -16.372778  Log P -10.390002 
Molar Refractivity 178.1887 cm3 Polarizability 70.73319 Å3
Polar Surface Area 467.86 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥90% expand Show data source

DETAILS

DETAILS

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REFERENCES

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PATENTS

PATENTS

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