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40615-39-2 molecular structure
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1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 92753
Molecular Formular: C31H32N2O7
Molecular Mass: 544.59498
Monoisotopic Mass: 544.22095137
SMILES and InChIs

SMILES:
n1([C@H]2C[C@@H]([C@H](O2)COC(c2ccccc2)(c2ccc(cc2)OC)c2ccc(cc2)OC)O)cc(c(=O)[nH]c1=O)C
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
InChI:
InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1
InChIKey:
UBTJZUKVKGZHAD-UPRLRBBYSA-N

Cite this record

CBID:92753 http://www.chembase.cn/molecule-92753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
Synonyms
5'-O-(4,4'-Dimethoxytrityl)thymidine
5-O-(4,4-Dimethoxytrityl)thymidine 98%
DMT-T
5′-O-(4,4′-Dimethoxytrityl)thymidine
5′-O-(4,4′-Dimethoxytrityl)thymidine
Dmt-thymidine
5'-O-(4,4'-二甲氧基三苯代甲基)胸苷
5′-O-(4,4′-二甲氧基三苯甲基)胸苷
CAS Number
40615-39-2
EC Number
255-003-1
MDL Number
MFCD00010113
Beilstein Number
599297
PubChem SID
162079451
24894137
24864214
24862149
PubChem CID
162419

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.960286  H Acceptors
H Donor LogD (pH = 5.5) 4.3656707 
LogD (pH = 7.4) 4.3645053  Log P 4.3656855 
Molar Refractivity 148.1398 cm3 Polarizability 57.527832 Å3
Polar Surface Area 106.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
110-116°C expand Show data source
114-116 °C (subl.)(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
≥98% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Impurities
≤1% water expand Show data source
Empirical Formula (Hill Notation)
C31H32N2O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 360139 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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