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68892-41-1 molecular structure
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N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

ChemBase ID: 138417
Molecular Formular: C35H37N5O7
Molecular Mass: 639.69758
Monoisotopic Mass: 639.26929855
SMILES and InChIs

SMILES:
CC(C)C(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)O
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
InChI:
InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1
InChIKey:
RMQXDNUKLIDXOS-ZGIBFIJWSA-N

Cite this record

CBID:138417 http://www.chembase.cn/molecule-138417.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]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
IUPAC Traditional name
N-{9-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide
Synonyms
iBu-DMT-dG
N2-Isobutyryl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyguanosine
CAS Number
68892-41-1
EC Number
272-615-4
MDL Number
MFCD00010059
Beilstein Number
3582365
PubChem SID
24896092
162232673
PubChem CID
2724504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.027747  H Acceptors
H Donor LogD (pH = 5.5) 4.854005 
LogD (pH = 7.4) 4.845173  Log P 4.8541226 
Molar Refractivity 174.4834 cm3 Polarizability 66.544716 Å3
Polar Surface Area 145.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~150 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 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
97% expand Show data source
Empirical Formula (Hill Notation)
C35H37N5O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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