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2096-10-8 molecular structure
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(2R,3R,4S,5R)-2-(2,6-diamino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 106075
Molecular Formular: C10H14N6O4
Molecular Mass: 282.25596
Monoisotopic Mass: 282.10765296
SMILES and InChIs

SMILES:
n1c2c(nc(nc2n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)N)N
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2N
InChI:
InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey:
ZDTFMPXQUSBYRL-UUOKFMHZSA-N

Cite this record

CBID:106075 http://www.chembase.cn/molecule-106075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R)-2-(2,6-diamino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
2-aminoadenosine
Synonyms
2,6-Diaminopurine riboside
2-Aminoadenosine
2,6-DIAMINOPURINE RIBOSIDE
2-氨基腺嘌呤核苷
CAS Number
2096-10-8
MDL Number
MFCD00053556
PubChem SID
162087274
PubChem CID
72200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.453983  H Acceptors
H Donor LogD (pH = 5.5) -2.2875192 
LogD (pH = 7.4) -2.2417247  Log P -2.241104 
Molar Refractivity 67.842 cm3 Polarizability 25.71031 Å3
Polar Surface Area 165.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Storage Condition
0°C expand Show data source
RTECS
UO7523300 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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