2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate

C21H26FN5O4S — CID 58973654

IUPAC2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
SMILESCCOCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C21H26FN5O4S/c1-2-30-8-4-10-32-20-25-18(23)17-19(26-20)27(21(29)24-17)13-15-6-3-5-14(11-15)12-16(28)31-9-7-22/h3,5-6,11H,2,4,7-10,12-13H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyUYCPMTSSPYVVSQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.32
Rot. Bonds12

About 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate

2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate (PubChem CID 58973654) has the molecular formula C21H26FN5O4S and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
PubChem CID58973654
Molecular FormulaC21H26FN5O4S
Molecular Weight463.54 g/mol
Exact Mass463.17
IUPAC Name2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
SMILESCCOCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C21H26FN5O4S/c1-2-30-8-4-10-32-20-25-18(23)17-19(26-20)27(21(29)24-17)13-15-6-3-5-14(11-15)12-16(28)31-9-7-22/h3,5-6,11H,2,4,7-10,12-13H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyUYCPMTSSPYVVSQ-UHFFFAOYSA-N
XLogP2.32
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate (CID 58973654) is 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate is CCOCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCF)c3)c2n1.
What is the InChIKey of 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The InChIKey is UYCPMTSSPYVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4S/c1-2-30-8-4-10-32-20-25-18(23)17-19(26-20)27(21(29)24-17)13-15-6-3-5-14(11-15)12-16(28)31-9-7-22/h3,5-6,11H,2,4,7-10,12-13H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate has a molecular weight of 463.54 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 58973654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).