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112898-07-4 molecular structure
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{[amino(hydroxy)phosphoryl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

ChemBase ID: 153335
Molecular Formular: C10H19N7O9P2
Molecular Mass: 443.246882
Monoisotopic Mass: 443.07194848
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(N)O)O)O)N.N
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(O)N)O)OC(C1O)n1cnc2c1ncnc2N.N
InChI:
InChI=1S/C10H16N6O9P2.H3N/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);1H3
InChIKey:
VIUZLYNJMXCMJM-UHFFFAOYSA-N

Cite this record

CBID:153335 http://www.chembase.cn/molecule-153335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[amino(hydroxy)phosphoryl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
IUPAC Traditional name
[amino(hydroxy)phosphoryl]oxy[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
Synonyms
Adenosine 5′-diphosphoramidate
Adenylyl 5′-phosphoramidate diammonium salt
CAS Number
112898-07-4
MDL Number
MFCD00058549
PubChem SID
162247474
PubChem CID
71311644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A8043 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.4494292  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.0133743 
LogD (pH = 7.4) -7.911338  Log P -6.218465 
Molar Refractivity 86.4768 cm3 Polarizability 34.459072 Å3
Polar Surface Area 238.39 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~90% (HPLC) expand Show data source
Linear Formula
C10H16N6O9P2 · 2NH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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