ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate

C21H24FN5O5S — CID 58973699

IUPACethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C21H24FN5O5S/c1-2-31-15(28)6-9-33-20-25-18(23)17-19(26-20)27(21(30)24-17)12-14-5-3-4-13(10-14)11-16(29)32-8-7-22/h3-5,10H,2,6-9,11-12H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyPDNVXASOXIPMTR-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.85
Rot. Bonds11

About ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate

ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate (PubChem CID 58973699) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate
PubChem CID58973699
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC Nameethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C21H24FN5O5S/c1-2-31-15(28)6-9-33-20-25-18(23)17-19(26-20)27(21(30)24-17)12-14-5-3-4-13(10-14)11-16(29)32-8-7-22/h3-5,10H,2,6-9,11-12H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyPDNVXASOXIPMTR-UHFFFAOYSA-N
XLogP1.85
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate (CID 58973699) is ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate is CCOC(=O)CCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1.
What is the InChIKey of ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate?
The InChIKey is PDNVXASOXIPMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-2-31-15(28)6-9-33-20-25-18(23)17-19(26-20)27(21(30)24-17)12-14-5-3-4-13(10-14)11-16(29)32-8-7-22/h3-5,10H,2,6-9,11-12H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate?
ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate has a molecular weight of 477.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 58973699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).