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73647-09-3 molecular structure
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9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one; triethylamine

ChemBase ID: 169803
Molecular Formular: C16H27N6O7P
Molecular Mass: 446.395341
Monoisotopic Mass: 446.16788386
SMILES and InChIs

SMILES:
N(CC)(CC)CC.n1c([nH]c2c(c1=O)ncn2[C@H]1[C@H]2[C@@H]([C@H](O1)CO)OP(=O)(O2)O)N
Canonical SMILES:
OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)O)n1cnc2c1[nH]c(N)nc2=O.CCN(CC)CC
InChI:
InChI=1S/C10H12N5O7P.C6H15N/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6;1-4-7(5-2)6-3/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17);4-6H2,1-3H3/t3-,5-,6-,9-;/m1./s1
InChIKey:
XSJQZRFQUIJXDC-GWTDSMLYSA-N

Cite this record

CBID:169803 http://www.chembase.cn/molecule-169803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one; triethylamine
IUPAC Traditional name
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-4-yl]-2-amino-3H-purin-6-one; triethylamine
Synonyms
Guanosine Cyclic 2',3'-(Hydrogen Phosphate) N,N-Diethylethanamine
Guanosine 2',3'-Cyclic Monophosphate Triethylamine Salt
CAS Number
73647-09-3
PubChem SID
162263935
PubChem CID
71317171

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC G837950 external link Add to cart
PubChem 71317171 external link
Data Source Data ID Price
TRC
G837950 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6988643  H Acceptors
H Donor LogD (pH = 5.5) -3.7750611 
LogD (pH = 7.4) -3.8873322  Log P -2.3971205 
Molar Refractivity 71.2816 cm3 Polarizability 27.919397 Å3
Polar Surface Area 170.52 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 - G837950 external link
A cyclic nucleotide with non-selective neoplasm inhibitory effects. It inhibited the growth of 4 tumorigenic cell lines, strain L, HeLa, HEp-2, and F1 amnion as well as nonmalignant cell lines. It also has analgesic activity.

REFERENCES

REFERENCES

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  • • Heldrick, M.L. et al.: Cancer Res., 30, 376 (1970)
  • • Vocci, F.J. et al.: J. Pharmacol. Exp. Therap., 207, 892 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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