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105208-87-5 molecular structure
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{[hydroxy({[hydroxy({3-oxo-2-[2-oxo-1-(6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]propoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

ChemBase ID: 131644
Molecular Formular: C10H13N4O14P3
Molecular Mass: 506.149903
Monoisotopic Mass: 505.96411101
SMILES and InChIs

SMILES:
c1[nH]c2c(c(=O)n1)ncn2C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O
Canonical SMILES:
O=CC(OC(n1cnc2c1[nH]cnc2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI:
InChI=1S/C10H13N4O14P3/c15-1-6(3-25-30(21,22)28-31(23,24)27-29(18,19)20)26-7(2-16)14-5-13-8-9(14)11-4-12-10(8)17/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)
InChIKey:
FOMFUVPLGRLZNH-UHFFFAOYSA-N

Cite this record

CBID:131644 http://www.chembase.cn/molecule-131644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[hydroxy({[hydroxy({3-oxo-2-[2-oxo-1-(6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]propoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
{hydroxy[hydroxy(3-oxo-2-[2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propoxy)phosphoryl]oxyphosphoryl}oxyphosphonic acid
Synonyms
Inosine 5′-triphosphate-2′,3′-dialdehyde
Inosine 5′-triphosphate, periodate oxidized sodium salt
CAS Number
105208-87-5
MDL Number
MFCD00057991
PubChem SID
24896066
162225921
PubChem CID
4383601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4383601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8883762  H Acceptors 14 
H Donor LogD (pH = 5.5) -9.322864 
LogD (pH = 7.4) -10.572724  Log P -4.386654 
Molar Refractivity 94.1231 cm3 Polarizability 37.17057 Å3
Polar Surface Area 262.47 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥80% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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