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3513-03-9 molecular structure
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(2S,3S,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid hydrochloride

ChemBase ID: 155863
Molecular Formular: C17H27ClN8O5
Molecular Mass: 458.89988
Monoisotopic Mass: 458.17929368
SMILES and InChIs

SMILES:
CN(CC[C@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)n1ccc(nc1=O)N)N)C(=N)N.Cl
Canonical SMILES:
N[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)n1ccc(nc1=O)N)CCN(C(=N)N)C.Cl
InChI:
InChI=1S/C17H26N8O5.ClH/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29;/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29);1H/t9-,10+,13-,14+;/m1./s1
InChIKey:
YQXYQOXRCNEATG-ZAYJLJTISA-N

Cite this record

CBID:155863 http://www.chembase.cn/molecule-155863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid hydrochloride
IUPAC Traditional name
(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid hydrochloride
Synonyms
Blasticidin S
Blasticidine S hydrochloride
CAS Number
3513-03-9
MDL Number
MFCD02091640
PubChem SID
24849193
162250001
PubChem CID
25078183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15205 external link Add to cart Please log in.
Data Source Data ID
PubChem 25078183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.32019  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.4451337 
LogD (pH = 7.4) -5.8880167  Log P -4.7077003 
Molar Refractivity 116.4234 cm3 Polarizability 40.315628 Å3
Polar Surface Area 213.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Do you have solubility information on this product that you would like to share? expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
28 expand Show data source
Safety Statements
28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C17H26N8O5 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15205 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Do you have application information on this product that you would like to share?
Blasticidin S is used as a selection agent for transformed cells that contain the resistance genes bls, bsr, or BSD. Also used to study protein synthesis at the level of peptide bond formation.
Blasticidin S is used as a selection agent for transformed cells that contain the resistance genes bls, bsr, or BSD. Blasticidiin S has been used to select HEK293-T cells with TLR-2 constructs and HEK-D5 cells . It is also used to study protein synthesis at the level of peptide bond formation.
Protocols & Applications
Antibiotic Selector for application, solubility, solution stability, working concentration, and mode of action information

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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