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73051-69-1 molecular structure
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2-amino-8-[(9H-fluoren-2-yl)amino]-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

ChemBase ID: 165922
Molecular Formular: C23H22N6O4
Molecular Mass: 446.45858
Monoisotopic Mass: 446.17025321
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c(C2)cc(cc1)Nc1nc2c(n1C1C[C@@H]([C@H](O1)CO)O)[nH]c(nc2=O)N
Canonical SMILES:
OC[C@H]1OC(C[C@@H]1O)n1c(Nc2ccc3c(c2)Cc2c3cccc2)nc2c1[nH]c(N)nc2=O
InChI:
InChI=1S/C23H22N6O4/c24-22-27-20-19(21(32)28-22)26-23(29(20)18-9-16(31)17(10-30)33-18)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30-31H,7,9-10H2,(H,25,26)(H3,24,27,28,32)/t16-,17+,18?/m0/s1
InChIKey:
RMYQNJYFBAYPNG-MYFVLZFPSA-N

Cite this record

CBID:165922 http://www.chembase.cn/molecule-165922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-8-[(9H-fluoren-2-yl)amino]-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
IUPAC Traditional name
2-amino-8-(9H-fluoren-2-ylamino)-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
Synonyms
N-(2’-Deoxyguanosin-8-yl)-2-aminofluorene
N-(Deoxyguanosine-C8-yl)-2-aminofluorene
2'-Deoxy-8-(9H-fluoren-2-ylamino)-guanosine
CAS Number
73051-69-1
PubChem SID
162260055
PubChem CID
57369856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D232930 external link Add to cart
PubChem 57369856 external link
Data Source Data ID Price
TRC
D232930 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.031288  H Acceptors
H Donor LogD (pH = 5.5) 2.598787 
LogD (pH = 7.4) 2.515338  Log P 2.60198 
Molar Refractivity 119.4519 cm3 Polarizability 46.28071 Å3
Polar Surface Area 147.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D232930 external link
A C8-deoxyguanosine adduct of the dietary mutagen IQ.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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