3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid

C19H18N4O7 — CID 135613041

IUPAC3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)c1
InChIInChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)
InChIKeyVEDWXCWBMDQNCV-UHFFFAOYSA-N
MW414.37 g/mol
LogP0.10
Rot. Bonds6

About 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid

3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (PubChem CID 135613041) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
PubChem CID135613041
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)c1
InChIInChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)
InChIKeyVEDWXCWBMDQNCV-UHFFFAOYSA-N
XLogP0.10
TPSA167.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The IUPAC name of 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (CID 135613041) is 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.
What is the SMILES notation for 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The canonical SMILES for 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid is O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)c1.
What is the InChIKey of 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The InChIKey is VEDWXCWBMDQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27).
What are the key properties of 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid has a molecular weight of 414.37 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid is sourced from PubChem (CID 135613041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).