lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide

C54H59Cl2LiN21NaO16 — CID 159497088

IUPAClithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide
SMILESC.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Clc1ncnc2nc[nH]c12.O=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C13H13N5O3.C11H9N5O3.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.CH4.Li.N3.Na.H2O/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9;1-2-11-8(10)7-4-3-6(5-9)12-7;1-2-13-8(12)7-4-3-6(14-7)5-10-11-9;1-2-11-8(10)7-4-3-6(5-9)12-7;6-4-3-5(9-1-7-3)10-2-8-4;;;1-3-2;;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;1-2H,(H,7,8,9,10);1H4;;;;1H2/q;;;;;;;+1;-1;+1;/p-1
InChIKeyHEQIMAJFCYPKKP-UHFFFAOYSA-M
MW1359.03 g/mol
LogP4.71
Rot. Bonds19

About lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide

lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide (PubChem CID 159497088) has the molecular formula C54H59Cl2LiN21NaO16 and a molecular weight of 1359.03 g/mol. Its IUPAC name is lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide.

Molecular Properties

Compound Namelithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide
PubChem CID159497088
Molecular FormulaC54H59Cl2LiN21NaO16
Molecular Weight1359.03 g/mol
Exact Mass1357.39
IUPAC Namelithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide
SMILESC.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Clc1ncnc2nc[nH]c12.O=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C13H13N5O3.C11H9N5O3.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.CH4.Li.N3.Na.H2O/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9;1-2-11-8(10)7-4-3-6(5-9)12-7;1-2-13-8(12)7-4-3-6(14-7)5-10-11-9;1-2-11-8(10)7-4-3-6(5-9)12-7;6-4-3-5(9-1-7-3)10-2-8-4;;;1-3-2;;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;1-2H,(H,7,8,9,10);1H4;;;;1H2/q;;;;;;;+1;-1;+1;/p-1
InChIKeyHEQIMAJFCYPKKP-UHFFFAOYSA-M
XLogP4.71
TPSA559.12 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.03
LogP ≤ 54.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide with MolForge

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Related Compounds

5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid
CID 123368002
5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid
CID 123993521
azane;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxamide;hydrate
CID 157601376
bis(N-[(5-methylfuran-2-yl)methyl]-7H-purin-6-amine);5-[(7H-purin-6-ylamino)methyl]furan-2-carbonitrile;1-[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]ethanone;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
CID 159498728
ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
CID 159702137
sodium;bis(6-chloro-2,8-dimethyl-7H-purine);6-chloro-5-methanimidoylpyrimidin-4-amine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)methyl]furan-2-carboxylate;methane;[5-[(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)methyl]furan-2-yl]methanol;azide
CID 159773677
sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol;azide
CID 159842256
ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol
CID 161434218
sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol;azide
CID 161677649
bis(N-[(5-methylfuran-2-yl)methyl]-7H-purin-6-amine);5-[(7H-purin-6-ylamino)methyl]furan-2-carbonitrile;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
CID 161953678
ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
CID 162051728

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide?
The IUPAC name of lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide (CID 159497088) is lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide.
What is the SMILES notation for lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide?
The canonical SMILES for lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide is C.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Clc1ncnc2nc[nH]c12.O=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-].
What is the InChIKey of lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide?
The InChIKey is HEQIMAJFCYPKKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N5O3.C11H9N5O3.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.CH4.Li.N3.Na.H2O/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9;1-2-11-8(10)7-4-3-6(5-9)12-7;1-2-13-8(12)7-4-3-6(14-7)5-10-11-9;1-2-11-8(10)7-4-3-6(5-9)12-7;6-4-3-5(9-1-7-3)10-2-8-4;;;1-3-2;;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;1-2H,(H,7,8,9,10);1H4;;;;1H2/q;;;;;;;+1;-1;+1;/p-1.
What are the key properties of lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide?
lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide has a molecular weight of 1359.03 g/mol, XLogP of 4.71, 19 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;6-chloro-7H-purine;ethyl 5-(aminomethyl)furan-2-carboxylate;ethyl 5-(azidomethyl)furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate;ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid;azide;hydroxide is sourced from PubChem (CID 159497088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).