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

C55H64Cl2N21NaO14 — CID 159842256

IUPACsodium;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
SMILESC.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.OCc1ccc(CNc2ncnc3nc[nH]c23)o1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.2CH4.N3.Na/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;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);1-2,5-6,17H,3-4H2,(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);2*1H4;;/q;;;;;;;;-1;+1
InChIKeyJGGVAVSGDSPIAN-UHFFFAOYSA-N
MW1337.15 g/mol
LogP8.31
Rot. Bonds19

About 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

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 (PubChem CID 159842256) has the molecular formula C55H64Cl2N21NaO14 and a molecular weight of 1337.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159842256
Molecular FormulaC55H64Cl2N21NaO14
Molecular Weight1337.15 g/mol
Exact Mass1335.42
IUPAC Namesodium;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
SMILESC.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.OCc1ccc(CNc2ncnc3nc[nH]c23)o1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.2CH4.N3.Na/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;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);1-2,5-6,17H,3-4H2,(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);2*1H4;;/q;;;;;;;;-1;+1
InChIKeyJGGVAVSGDSPIAN-UHFFFAOYSA-N
XLogP8.31
TPSA512.05 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001337.15
LogP ≤ 58.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

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 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 with MolForge

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Related Compounds

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;N-[[5-(trifluoromethyl)furan-2-yl]methyl]-7H-purin-6-amine
CID 158152435
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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.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.OCc1ccc(CNc2ncnc3nc[nH]c23)o1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of 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?
The InChIKey is JGGVAVSGDSPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.C5H3ClN4.2CH4.N3.Na/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;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);1-2,5-6,17H,3-4H2,(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);2*1H4;;/q;;;;;;;;-1;+1.
What are the key properties of 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?
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 has a molecular weight of 1337.15 g/mol, XLogP of 8.31, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159842256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).