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31356-94-2 molecular structure
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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

ChemBase ID: 125542
Molecular Formular: C10H11BrN5O7P
Molecular Mass: 424.101401
Monoisotopic Mass: 422.95794635
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

Cite this record

CBID:125542 http://www.chembase.cn/molecule-125542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
8-Bromocyclic GMP;8-Bromo-cGMP
8-Br-cyclic GMP
8-Br-cGMP
8-Bromoguanosine 3',5'-cyclic monophosphate
CAS Number
31356-94-2
PubChem SID
162219892
PubChem CID
104767
Chemspider ID
94575
Wikipedia Title
8-Bromoguanosine_3',5'-cyclic_monophosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8477108  H Acceptors
H Donor LogD (pH = 5.5) -2.7081726 
LogD (pH = 7.4) -2.8491251  Log P -0.50134003 
Molar Refractivity 78.9064 cm3 Polarizability 31.141851 Å3
Polar Surface Area 170.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

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