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151587-58-5 molecular structure
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{2-[(E)-[(dimethylamino)methylidene]amino]-4-oxo-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-3-yl}methyl 2,2-dimethylpropanoate

ChemBase ID: 176817
Molecular Formular: C15H21N5O3
Molecular Mass: 319.35894
Monoisotopic Mass: 319.16443956
SMILES and InChIs

SMILES:
c1c2c([nH]c1)c(=O)n(c(n2)/N=C/N(C)C)COC(=O)C(C)(C)C
Canonical SMILES:
CN(/C=N/c1nc2cc[nH]c2c(=O)n1COC(=O)C(C)(C)C)C
InChI:
InChI=1S/C15H21N5O3/c1-15(2,3)13(22)23-9-20-12(21)11-10(6-7-16-11)18-14(20)17-8-19(4)5/h6-8,16H,9H2,1-5H3/b17-8+
InChIKey:
TXSDMMQNNZXCGH-CAOOACKPSA-N

Cite this record

CBID:176817 http://www.chembase.cn/molecule-176817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(E)-[(dimethylamino)methylidene]amino]-4-oxo-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-3-yl}methyl 2,2-dimethylpropanoate
IUPAC Traditional name
{2-[(E)-[(dimethylamino)methylidene]amino]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl}methyl 2,2-dimethylpropanoate
Synonyms
2,2-Dimethyl-propanoic Acid [2-[[(Dimethylamino)methylene]amino]-4,5-dihydro-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl Ester
N1-(Pivaloyloxy)methyl-N2-(dimethylamino)methylene 9-Deazaguanine
CAS Number
151587-58-5
PubChem SID
164232727
PubChem CID
11758985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P550770 external link Add to cart
PubChem 11758985 external link
Data Source Data ID Price
TRC
P550770 external link Add to cart Please log in.
Data Source Data ID
PubChem 11758985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.730488  H Acceptors
H Donor LogD (pH = 5.5) 0.08271156 
LogD (pH = 7.4) 1.3422283  Log P 1.4876369 
Molar Refractivity 86.8792 cm3 Polarizability 31.96777 Å3
Polar Surface Area 90.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Powder expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P550770 external link
9-Deazaguanosine intermendiate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Semeraro, T., et al.: J. Med. Chem., 49, 6037 (2006)
  • • Hikishima, S., et al.: Bioorg. Med. Chem., 18, 2275 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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