(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid

C15H14FN5O5 — CID 170309382

IUPAC(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
SMILESCC1=CC(O/C=C(/C(=O)O)n2cnc3c(N(C)C)nc(F)nc32)OC1=O
InChIInChI=1S/C15H14FN5O5/c1-7-4-9(26-14(7)24)25-5-8(13(22)23)21-6-17-10-11(20(2)3)18-15(16)19-12(10)21/h4-6,9H,1-3H3,(H,22,23)/b8-5-
InChIKeyXENVKNCGPVKNSD-YVMONPNESA-N
MW363.31 g/mol
LogP0.76
Rot. Bonds5

About (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid

(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid (PubChem CID 170309382) has the molecular formula C15H14FN5O5 and a molecular weight of 363.31 g/mol. Its IUPAC name is (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
PubChem CID170309382
Molecular FormulaC15H14FN5O5
Molecular Weight363.31 g/mol
Exact Mass363.10
IUPAC Name(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
SMILESCC1=CC(O/C=C(/C(=O)O)n2cnc3c(N(C)C)nc(F)nc32)OC1=O
InChIInChI=1S/C15H14FN5O5/c1-7-4-9(26-14(7)24)25-5-8(13(22)23)21-6-17-10-11(20(2)3)18-15(16)19-12(10)21/h4-6,9H,1-3H3,(H,22,23)/b8-5-
InChIKeyXENVKNCGPVKNSD-YVMONPNESA-N
XLogP0.76
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The IUPAC name of (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid (CID 170309382) is (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid is CC1=CC(O/C=C(/C(=O)O)n2cnc3c(N(C)C)nc(F)nc32)OC1=O.
What is the InChIKey of (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
The InChIKey is XENVKNCGPVKNSD-YVMONPNESA-N. The full InChI is InChI=1S/C15H14FN5O5/c1-7-4-9(26-14(7)24)25-5-8(13(22)23)21-6-17-10-11(20(2)3)18-15(16)19-12(10)21/h4-6,9H,1-3H3,(H,22,23)/b8-5-.
What are the key properties of (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid?
(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid has a molecular weight of 363.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 170309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).