(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate

C22H32N8O7 — CID 71000653

IUPAC(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(CC3CCN(C(=O)OC4CC(=O)N4)CC3)nc21)C(O)CO
InChIInChI=1S/C22H32N8O7/c1-2-24-21(34)18(13(32)9-31)36-11-30-10-25-17-19(23)26-14(27-20(17)30)7-12-3-5-29(6-4-12)22(35)37-16-8-15(33)28-16/h10,12-13,16,18,31-32H,2-9,11H2,1H3,(H,24,34)(H,28,33)(H2,23,26,27)/t13?,16?,18-/m0/s1
InChIKeyXIQAQQLJEMDKAS-AUCFXJAVSA-N
MW520.55 g/mol
LogP-1.52
Rot. Bonds10

About (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate

(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 71000653) has the molecular formula C22H32N8O7 and a molecular weight of 520.55 g/mol. Its IUPAC name is (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID71000653
Molecular FormulaC22H32N8O7
Molecular Weight520.55 g/mol
Exact Mass520.24
IUPAC Name(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(CC3CCN(C(=O)OC4CC(=O)N4)CC3)nc21)C(O)CO
InChIInChI=1S/C22H32N8O7/c1-2-24-21(34)18(13(32)9-31)36-11-30-10-25-17-19(23)26-14(27-20(17)30)7-12-3-5-29(6-4-12)22(35)37-16-8-15(33)28-16/h10,12-13,16,18,31-32H,2-9,11H2,1H3,(H,24,34)(H,28,33)(H2,23,26,27)/t13?,16?,18-/m0/s1
InChIKeyXIQAQQLJEMDKAS-AUCFXJAVSA-N
XLogP-1.52
TPSA207.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 70993623
(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 71160321
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
ethane;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 91258556
(4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
CID 70806194
(3-oxocyclopentyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092454
(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092452
(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092479
ethane;(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 123753635
ethane;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 123740104
(1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 70915449
oxolan-3-yl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)oxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 143826821

Frequently Asked Questions

What is the IUPAC name of (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 71000653) is (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate is CCNC(=O)[C@@H](OCn1cnc2c(N)nc(CC3CCN(C(=O)OC4CC(=O)N4)CC3)nc21)C(O)CO.
What is the InChIKey of (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is XIQAQQLJEMDKAS-AUCFXJAVSA-N. The full InChI is InChI=1S/C22H32N8O7/c1-2-24-21(34)18(13(32)9-31)36-11-30-10-25-17-19(23)26-14(27-20(17)30)7-12-3-5-29(6-4-12)22(35)37-16-8-15(33)28-16/h10,12-13,16,18,31-32H,2-9,11H2,1H3,(H,24,34)(H,28,33)(H2,23,26,27)/t13?,16?,18-/m0/s1.
What are the key properties of (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 520.55 g/mol, XLogP of -1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71000653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).