ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate

C22H26ClN5O5 — CID 153379298

IUPACethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate
SMILESC#CC1CC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)OC1COC(C=O)C(=O)OCC
InChIInChI=1S/C22H26ClN5O5/c1-3-13-9-17(33-16(13)11-32-15(10-29)21(30)31-4-2)28-12-24-18-19(25-14-7-5-6-8-14)26-22(23)27-20(18)28/h1,10,12-17H,4-9,11H2,2H3,(H,25,26,27)
InChIKeyNANDXSRLOYKLSL-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.52
Rot. Bonds9

About ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate

ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate (PubChem CID 153379298) has the molecular formula C22H26ClN5O5 and a molecular weight of 475.93 g/mol. Its IUPAC name is ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate
PubChem CID153379298
Molecular FormulaC22H26ClN5O5
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Nameethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate
SMILESC#CC1CC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)OC1COC(C=O)C(=O)OCC
InChIInChI=1S/C22H26ClN5O5/c1-3-13-9-17(33-16(13)11-32-15(10-29)21(30)31-4-2)28-12-24-18-19(25-14-7-5-6-8-14)26-22(23)27-20(18)28/h1,10,12-17H,4-9,11H2,2H3,(H,25,26,27)
InChIKeyNANDXSRLOYKLSL-UHFFFAOYSA-N
XLogP2.52
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate with MolForge

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Related Compounds

[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
CID 153379529
2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379498
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379456
2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379442
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane
CID 153379273
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
CID 154983659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate?
The IUPAC name of ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate (CID 153379298) is ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate is C#CC1CC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)OC1COC(C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate?
The InChIKey is NANDXSRLOYKLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5/c1-3-13-9-17(33-16(13)11-32-15(10-29)21(30)31-4-2)28-12-24-18-19(25-14-7-5-6-8-14)26-22(23)27-20(18)28/h1,10,12-17H,4-9,11H2,2H3,(H,25,26,27).
What are the key properties of ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate?
ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate has a molecular weight of 475.93 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate is sourced from PubChem (CID 153379298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).