2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C23H29ClN6O6 — CID 135451785

IUPAC2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCCOC1(O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN6O6/c1-2-34-23(7-9-29(10-8-23)14-5-3-13(24)4-6-14)36-18-17(32)15(11-31)35-21(18)30-12-26-16-19(30)27-22(25)28-20(16)33/h3-6,12,15,17-18,21,31-32H,2,7-11H2,1H3,(H3,25,27,28,33)/t15-,17-,18-,21-/m1/s1
InChIKeyBQUSGGLHVHMGRC-QTQZEZTPSA-N
MW520.97 g/mol
LogP1.02
Rot. Bonds7

About 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135451785) has the molecular formula C23H29ClN6O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135451785
Molecular FormulaC23H29ClN6O6
Molecular Weight520.97 g/mol
Exact Mass520.18
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCCOC1(O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN6O6/c1-2-34-23(7-9-29(10-8-23)14-5-3-13(24)4-6-14)36-18-17(32)15(11-31)35-21(18)30-12-26-16-19(30)27-22(25)28-20(16)33/h3-6,12,15,17-18,21,31-32H,2,7-11H2,1H3,(H3,25,27,28,33)/t15-,17-,18-,21-/m1/s1
InChIKeyBQUSGGLHVHMGRC-QTQZEZTPSA-N
XLogP1.02
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
CID 137148772
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893
CID 170845327
CID 170845327
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175544394
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135451785) is 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CCOC1(O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is BQUSGGLHVHMGRC-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H29ClN6O6/c1-2-34-23(7-9-29(10-8-23)14-5-3-13(24)4-6-14)36-18-17(32)15(11-31)35-21(18)30-12-26-16-19(30)27-22(25)28-20(16)33/h3-6,12,15,17-18,21,31-32H,2,7-11H2,1H3,(H3,25,27,28,33)/t15-,17-,18-,21-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 520.97 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135451785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).