N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide

C26H28N6O5 — CID 11145572

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
SMILESC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N6O5/c1-16(17-8-4-2-5-9-17)30-24-22-25(28-14-27-24)32(15-29-22)26-21(23(35)19(12-33)37-26)31-20(34)13-36-18-10-6-3-7-11-18/h2-11,14-16,19,21,23,26,33,35H,12-13H2,1H3,(H,31,34)(H,27,28,30)/t16-,19-,21-,23-,26-/m1/s1
InChIKeyQJUWEAQQBMQFBH-RZPJULDHSA-N
MW504.55 g/mol
LogP1.81
Rot. Bonds9

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide (PubChem CID 11145572) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
PubChem CID11145572
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
SMILESC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N6O5/c1-16(17-8-4-2-5-9-17)30-24-22-25(28-14-27-24)32(15-29-22)26-21(23(35)19(12-33)37-26)31-20(34)13-36-18-10-6-3-7-11-18/h2-11,14-16,19,21,23,26,33,35H,12-13H2,1H3,(H,31,34)(H,27,28,30)/t16-,19-,21-,23-,26-/m1/s1
InChIKeyQJUWEAQQBMQFBH-RZPJULDHSA-N
XLogP1.81
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
CID 10952106
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
CID 11050034
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978721
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide (CID 11145572) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide is C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)COc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide?
The InChIKey is QJUWEAQQBMQFBH-RZPJULDHSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-16(17-8-4-2-5-9-17)30-24-22-25(28-14-27-24)32(15-29-22)26-21(23(35)19(12-33)37-26)31-20(34)13-36-18-10-6-3-7-11-18/h2-11,14-16,19,21,23,26,33,35H,12-13H2,1H3,(H,31,34)(H,27,28,30)/t16-,19-,21-,23-,26-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide has a molecular weight of 504.55 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 11145572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).