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1356019-51-6 molecular structure
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2-[(2-{[({9-[(2-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethoxy)methyl]-6-oxo-6,9-dihydro-1H-purin-2-yl}amino)methyl]amino}-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate

ChemBase ID: 162441
Molecular Formular: C27H40N12O8
Molecular Mass: 660.6821
Monoisotopic Mass: 660.3092063
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)ncn2COCCOC(=O)[C@H](C(C)C)N)NCNc1[nH]c(=O)c2c(n1)n(cn2)COCCOC(=O)[C@H](C(C)C)N
Canonical SMILES:
CC([C@@H](C(=O)OCCOCn1cnc2c1nc(NCNc1[nH]c(=O)c3c(n1)n(COCCOC(=O)[C@H](C(C)C)N)cn3)[nH]c2=O)N)C
InChI:
InChI=1S/C27H40N12O8/c1-14(2)16(28)24(42)46-7-5-44-12-38-10-32-18-20(38)34-26(36-22(18)40)30-9-31-27-35-21-19(23(41)37-27)33-11-39(21)13-45-6-8-47-25(43)17(29)15(3)4/h10-11,14-17H,5-9,12-13,28-29H2,1-4H3,(H2,30,34,36,40)(H2,31,35,37,41)/t16-,17-/m0/s1
InChIKey:
WLNNOXICHLWLAK-IRXDYDNUSA-N

Cite this record

CBID:162441 http://www.chembase.cn/molecule-162441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{[({9-[(2-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethoxy)methyl]-6-oxo-6,9-dihydro-1H-purin-2-yl}amino)methyl]amino}-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
IUPAC Traditional name
2-[(2-{[({9-[(2-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethoxy)methyl]-6-oxo-1H-purin-2-yl}amino)methyl]amino}-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
Synonyms
Bis Valacyclovir (~90%)
CAS Number
1356019-51-6
PubChem SID
162256576
PubChem CID
71314121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B588950 external link Add to cart
PubChem 71314121 external link
Data Source Data ID Price
TRC
B588950 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.649271  H Acceptors 14 
H Donor LogD (pH = 5.5) -4.5498557 
LogD (pH = 7.4) -1.3427628  Log P -0.6588303 
Molar Refractivity 164.5247 cm3 Polarizability 62.767723 Å3
Polar Surface Area 265.72 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
155-159°C expand Show data source
Storage Condition
Amber Vial, -86?C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B588950 external link
This impurity is listed in Ph. Eur. monograph for Valaciclovir HCl as impurity P and Bis-valaciclovir in USP monograph (impurity K).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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