N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

C26H24FN5O6 — CID 50919268

IUPACN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1
InChIKeyHPSAAEAALHAMSZ-ORAYEHMWSA-N
MW521.51 g/mol
LogP1.96
Rot. Bonds6

About N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide (PubChem CID 50919268) has the molecular formula C26H24FN5O6 and a molecular weight of 521.51 g/mol. Its IUPAC name is N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
PubChem CID50919268
Molecular FormulaC26H24FN5O6
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC NameN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1
InChIKeyHPSAAEAALHAMSZ-ORAYEHMWSA-N
XLogP1.96
TPSA162.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
CID 4369234
[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053413
5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
CID 9549060
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoyl]-2-hydroxy-benzamide
CID 16077275
Bi-substrate Inhibitor, 1b
CID 16090248
Bi-substrate Inhibitor, 1j
CID 16090255
Bi-substrate Inhibitor, 1k
CID 16090256
N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-(6-Methylaminopurin-9-Yl)oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228994
N-[(E)-3-[(2r,3s,4r,5r)-5-(6-Ethylaminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228995
N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-(6-Propylaminopurin-9-Yl)oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228996
N-[(E)-3-[(2r,3r,4s,5r)-3-Fluoro-4-Hydroxy-5-[6-(Methylamino)purin-9-Yl]oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 53301842
5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[(E)-3-[(2r,3r,4r,5r)-4-Hydroxy-3-Methyl-5-[6-(Propylamino)purin-9-Yl]oxolan-2-Yl]prop-2-Enyl]benzamide
CID 53301843

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide (CID 50919268) is N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide is Cc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide?
The InChIKey is HPSAAEAALHAMSZ-ORAYEHMWSA-N. The full InChI is InChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1.
What are the key properties of N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide?
N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide has a molecular weight of 521.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 50919268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).