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9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl]-2-amino-8-bromo-6,9-dihydro-3H-purin-6-one
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ChemBase ID:
125542
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Molecular Formular:
C10H11BrN5O7P
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Molecular Mass:
424.101401
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Monoisotopic Mass:
422.95794635
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SMILES and InChIs
SMILES:
O=c1nc(N)[nH]c2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O[C@H]2[C@H]1O)O
Canonical SMILES:
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Br)nc2c1[nH]c(N)nc2=O
InChI:
InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1
InChIKey:
YUFCOOWNNHGGOD-UMMCILCDSA-N
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Cite this record
CBID:125542 http://www.chembase.cn/molecule-125542.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl]-2-amino-8-bromo-6,9-dihydro-3H-purin-6-one
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IUPAC Traditional name
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9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl]-2-amino-8-bromo-3H-purin-6-one
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Synonyms
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8-Bromocyclic GMP;8-Bromo-cGMP
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8-Br-cyclic GMP
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8-Br-cGMP
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8-Bromoguanosine 3',5'-cyclic monophosphate
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8477108
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H Acceptors
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9
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H Donor
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4
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LogD (pH = 5.5)
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-2.7081726
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LogD (pH = 7.4)
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-2.8491251
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Log P
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-0.50134003
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Molar Refractivity
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78.9064 cm3
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Polarizability
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31.141851 Å3
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Polar Surface Area
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170.52 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent