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

C19H18N4O7 — CID 135464322

IUPAC3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)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)/t12-,14-,15-,18-/m1/s1
InChIKeyVEDWXCWBMDQNCV-SCFUHWHPSA-N
MW414.37 g/mol
LogP0.10
Rot. Bonds6

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

3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (PubChem CID 135464322) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
PubChem CID135464322
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)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)/t12-,14-,15-,18-/m1/s1
InChIKeyVEDWXCWBMDQNCV-SCFUHWHPSA-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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Related Compounds

3-(3-(3,4-Dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)propanoyl)benzoic acid
CID 135613041
Aminodeoxyfutalosinate
CID 56927842
Aminodeoxyfutalosine
CID 56927843
[(2R,3S,4R,5R)-5-[2-amino-7-[(4-carboxyphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168056
[(2R,3S,4R,5R)-3-acetyloxy-4-fluoro-3,4-dimethyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136199882
[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-3,4-dimethyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136199915
2'-deoxy-N-(2-methyl-1-oxopropyl)guanosine 3'-benzoate
CID 135445740
Futalosinate
CID 135926564
2-[[[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoic acid
CID 135934936
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)tetrahydrofuran-2-yl]methyl benzoate
CID 136124343
4-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzoic acid
CID 171348349
2^'^,3^'^,5^'^-Tri-O-Benzoylinosine
CID 135599135

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The IUPAC name of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (CID 135464322) is 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The canonical SMILES for 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid is O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The InChIKey is VEDWXCWBMDQNCV-SCFUHWHPSA-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)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
3-[3-[(2R,3S,4R,5R)-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-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid is sourced from PubChem (CID 135464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).