2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

C27H26N4O6 — CID 167536809

IUPAC2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESCc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1
InChIInChI=1S/C27H26N4O6/c1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t22-,23+,24+/m0/s1
InChIKeyMSHQYFHHDNZBPD-RBZQAINGSA-N
MW502.53 g/mol
LogP3.38
Rot. Bonds9

About 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (PubChem CID 167536809) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
PubChem CID167536809
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESCc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1
InChIInChI=1S/C27H26N4O6/c1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t22-,23+,24+/m0/s1
InChIKeyMSHQYFHHDNZBPD-RBZQAINGSA-N
XLogP3.38
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 155058862
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
[(2S,3R,5R)-3-amino-5-(6-methylpurin-9-yl)oxolan-2-yl]methanol
CID 58834008
dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
CID 142470457
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (CID 167536809) is 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1.
What is the InChIKey of 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The InChIKey is MSHQYFHHDNZBPD-RBZQAINGSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t22-,23+,24+/m0/s1.
What are the key properties of 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is sourced from PubChem (CID 167536809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).