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

C19H18N4O7 — CID 137030651

IUPAC3-[3-[(2S,3R,4S,5S)-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-/m0/s1
InChIKeyVEDWXCWBMDQNCV-OWCBBSPXSA-N
MW414.37 g/mol
LogP0.10
Rot. Bonds6

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

3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (PubChem CID 137030651) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
PubChem CID137030651
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name3-[3-[(2S,3R,4S,5S)-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-/m0/s1
InChIKeyVEDWXCWBMDQNCV-OWCBBSPXSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylselanyl]butanoic acid
CID 170942710
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
CID 135521731
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The IUPAC name of 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid (CID 137030651) is 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The canonical SMILES for 3-[3-[(2S,3R,4S,5S)-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-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
The InChIKey is VEDWXCWBMDQNCV-OWCBBSPXSA-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-/m0/s1.
What are the key properties of 3-[3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid?
3-[3-[(2S,3R,4S,5S)-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-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid is sourced from PubChem (CID 137030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).