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64325-78-6 molecular structure
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N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide

ChemBase ID: 153313
Molecular Formular: C38H35N5O6
Molecular Mass: 657.7144
Monoisotopic Mass: 657.25873387
SMILES and InChIs

SMILES:
COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2NC(=O)c1ccccc1)O
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1
InChI:
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
InChIKey:
LPICNYATEWGYHI-WIHCDAFUSA-N

Cite this record

CBID:153313 http://www.chembase.cn/molecule-153313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide
IUPAC Traditional name
N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]purin-6-yl}benzamide
Synonyms
Bz-DMT-dA
N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine
N6-苯甲酰基-5′-O-(4,4′-二甲氧基三苯基)-2′-脱氧腺苷
CAS Number
64325-78-6
EC Number
264-776-4
MDL Number
MFCD00010058
Beilstein Number
602310
PubChem SID
162247452
24891715
PubChem CID
2724489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5587635  H Acceptors
H Donor LogD (pH = 5.5) 6.2144313 
LogD (pH = 7.4) 6.1875353  Log P 6.2152243 
Molar Refractivity 185.2458 cm3 Polarizability 70.943054 Å3
Polar Surface Area 129.85 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download 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
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C38H35N5O6 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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