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428506-88-1 molecular structure
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(1S,10R,11S,14S,15S)-3-(6-amino-3H-purin-3-yl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,6,14-triol

ChemBase ID: 170557
Molecular Formular: C23H27N5O3
Molecular Mass: 421.49218
Monoisotopic Mass: 421.21138975
SMILES and InChIs

SMILES:
c1c(c(c2c(c1n1cnc(c3c1ncn3)N)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)O)O
Canonical SMILES:
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1c(cc(c2O)O)n1cnc(c2c1ncn2)N
InChI:
InChI=1S/C23H27N5O3/c1-23-7-6-12-11(14(23)4-5-17(23)30)2-3-13-18(12)15(8-16(29)20(13)31)28-10-27-21(24)19-22(28)26-9-25-19/h8-12,14,17,29-31H,2-7,24H2,1H3/t11-,12+,14+,17+,23+/m1/s1
InChIKey:
LWOXXVDIEGNZNP-GXPADDFNSA-N

Cite this record

CBID:170557 http://www.chembase.cn/molecule-170557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-3-(6-amino-3H-purin-3-yl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,6,14-triol
IUPAC Traditional name
(1S,10R,11S,14S,15S)-3-(6-aminopurin-3-yl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,6,14-triol
Synonyms
(17β)-1-(6-Amino-3H-purin-3-yl)estra-1,3,5(10)-triene-3,4,17-triol
4-OH-E2-1-N3Ade
4-Hydroxy Estradiol 1-N3-Adenine
CAS Number
428506-88-1
PubChem SID
164226467
PubChem CID
71749035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942100 external link Add to cart
PubChem 71749035 external link
Data Source Data ID Price
TRC
H942100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.963741  H Acceptors
H Donor LogD (pH = 5.5) 2.3428645 
LogD (pH = 7.4) 2.3424098  Log P 2.3436 
Molar Refractivity 127.4205 cm3 Polarizability 45.188942 Å3
Polar Surface Area 130.31 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 - H942100 external link
4-Hydroxy Estradiol 1-N3-Adenine is an estrogen metabolite formed with DNA which can lead to the mutations that initiate breast, prostate, and other types of cancer. The N3Ade depurinating adducts could serve as biomarkers to predict the risk of breast ca

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chakravarti, D., et al.: Mutat. Res., 456, 17 (2000)
  • • Liehr, J., et al.: Endocr. Rev., 21, 4054 (2000)
  • • Chakravarti, D., et al.: Oncogene, 20, 7945 (2000)
  • • Cavalieri, E., et al.: Chem. Res. Toxicol., 14, 1041 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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