2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid

C30H26ClN5O6 — CID 135307536

IUPAC2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid
SMILESCONc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](c2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H26ClN5O6/c1-41-35-27-23-28(33-14-32-27)36(15-34-23)29-25(38)24(37)26(42-29)22(17-7-10-19(31)11-8-17)21-13-18(9-12-20(21)30(39)40)16-5-3-2-4-6-16/h2-15,22,24-26,29,37-38H,1H3,(H,39,40)(H,32,33,35)/t22-,24+,25-,26+,29-/m1/s1
InChIKeyDOIKGZPEUZPUIG-LORCLXKWSA-N
MW588.02 g/mol
LogP4.27
Rot. Bonds8

About 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid

2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid (PubChem CID 135307536) has the molecular formula C30H26ClN5O6 and a molecular weight of 588.02 g/mol. Its IUPAC name is 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid
PubChem CID135307536
Molecular FormulaC30H26ClN5O6
Molecular Weight588.02 g/mol
Exact Mass587.16
IUPAC Name2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid
SMILESCONc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](c2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H26ClN5O6/c1-41-35-27-23-28(33-14-32-27)36(15-34-23)29-25(38)24(37)26(42-29)22(17-7-10-19(31)11-8-17)21-13-18(9-12-20(21)30(39)40)16-5-3-2-4-6-16/h2-15,22,24-26,29,37-38H,1H3,(H,39,40)(H,32,33,35)/t22-,24+,25-,26+,29-/m1/s1
InChIKeyDOIKGZPEUZPUIG-LORCLXKWSA-N
XLogP4.27
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.02
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307416
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 165067411
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
CID 87662441
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469753
2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70581078
[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307447
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307448

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid?
The IUPAC name of 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid (CID 135307536) is 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid?
The canonical SMILES for 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid is CONc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](c2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid?
The InChIKey is DOIKGZPEUZPUIG-LORCLXKWSA-N. The full InChI is InChI=1S/C30H26ClN5O6/c1-41-35-27-23-28(33-14-32-27)36(15-34-23)29-25(38)24(37)26(42-29)22(17-7-10-19(31)11-8-17)21-13-18(9-12-20(21)30(39)40)16-5-3-2-4-6-16/h2-15,22,24-26,29,37-38H,1H3,(H,39,40)(H,32,33,35)/t22-,24+,25-,26+,29-/m1/s1.
What are the key properties of 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid?
2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid has a molecular weight of 588.02 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid is sourced from PubChem (CID 135307536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).