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101204-49-3(freeacid) molecular structure
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{[(2R,3S,5R)-5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid amine hydrate

ChemBase ID: 132972
Molecular Formular: C11H22N6O10P2
Molecular Mass: 460.274102
Monoisotopic Mass: 460.08726419
SMILES and InChIs

SMILES:
CNc1c2c(ncn1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O.N.O
Canonical SMILES:
CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O.N.O
InChI:
InChI=1S/C11H17N5O9P2.H3N.H2O/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);1H3;1H2/t6-,7+,8+;;/m0../s1
InChIKey:
DEQIORFOBOEGKZ-ZJWYQBPBSA-N

Cite this record

CBID:132972 http://www.chembase.cn/molecule-132972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,5R)-5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid amine hydrate
IUPAC Traditional name
[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid amine hydrate
Synonyms
2′-Deoxy-N6-methyl adenosine 3′,5′-diphosphate diammonium salt
MRS 2179 ammonium salt hydrate
CAS Number
101204-49-3(freeacid)
PubChem SID
162227249
24278551
PubChem CID
71308613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3808 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.84675115  H Acceptors 11 
H Donor LogD (pH = 5.5) -6.1239142 
LogD (pH = 7.4) -8.313065  Log P -3.5386539 
Molar Refractivity 88.9241 cm3 Polarizability 34.757256 Å3
Polar Surface Area 198.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble1.1 mg/mL expand Show data source
H2O: >10 mg/mL expand Show data source
Storage Condition
desiccated expand Show data source
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
Gene Information
human ... P2RY1(5028) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Shipped in
wet ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3808 external link
Biochem/physiol Actions
Competitive P2Y1 purinoceptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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