[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C20H16FN5O5 — CID 55491060

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccc(F)cc2)o1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H16FN5O5/c1-11(19(27)26-18-16-17(23-9-22-16)24-10-25-18)30-20(28)15-7-6-14(31-15)8-29-13-4-2-12(21)3-5-13/h2-7,9-11H,8H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyLPDDNRFENPODCS-UHFFFAOYSA-N
MW425.38 g/mol
LogP2.85
Rot. Bonds7

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 55491060) has the molecular formula C20H16FN5O5 and a molecular weight of 425.38 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID55491060
Molecular FormulaC20H16FN5O5
Molecular Weight425.38 g/mol
Exact Mass425.11
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccc(F)cc2)o1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H16FN5O5/c1-11(19(27)26-18-16-17(23-9-22-16)24-10-25-18)30-20(28)15-7-6-14(31-15)8-29-13-4-2-12(21)3-5-13/h2-7,9-11H,8H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyLPDDNRFENPODCS-UHFFFAOYSA-N
XLogP2.85
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 55491060) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is CC(OC(=O)c1ccc(COc2ccc(F)cc2)o1)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is LPDDNRFENPODCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O5/c1-11(19(27)26-18-16-17(23-9-22-16)24-10-25-18)30-20(28)15-7-6-14(31-15)8-29-13-4-2-12(21)3-5-13/h2-7,9-11H,8H2,1H3,(H2,22,23,24,25,26,27).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 425.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 55491060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).