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102832-10-0 molecular structure
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{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

ChemBase ID: 132142
Molecular Formular: C10H14N5O6P
Molecular Mass: 331.221821
Monoisotopic Mass: 331.06816982
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)OP(=O)(O)O)N
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey:
UEUPTUCWIHOIMK-RRKCRQDMSA-N

Cite this record

CBID:132142 http://www.chembase.cn/molecule-132142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
IUPAC Traditional name
2'-deoxy-3'-amp
Synonyms
2′-Deoxyadenosine 3′-monophosphate sodium salt
CAS Number
102832-10-0
MDL Number
MFCD00057021
PubChem SID
24893727
162226419
PubChem CID
167350

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 167350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0831686  H Acceptors
H Donor LogD (pH = 5.5) -3.878441 
LogD (pH = 7.4) -4.9671907  Log P -4.3317194 
Molar Refractivity 72.5578 cm3 Polarizability 28.37536 Å3
Polar Surface Area 165.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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
~98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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