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

C70H84Cl4N29NaO14 — CID 159773677

IUPACsodium;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
SMILESC.C.C.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3[nH]ncc23)o1.Cc1nc(Cl)c2[nH]c(C)nc2n1.Cc1nc(Cl)c2[nH]c(C)nc2n1.OCc1ccc(CNc2ncnc3[nH]ncc23)o1.[H]/N=C/c1c(N)ncnc1Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.2C7H7ClN4.C5H5ClN4.3CH4.N3.Na/c1-2-20-13(19)10-4-3-8(21-10)5-14-11-9-6-17-18-12(9)16-7-15-11;17-5-8-2-1-7(18-8)3-12-10-9-4-15-16-11(9)14-6-13-10;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;2*1-3-9-5-6(8)10-4(2)12-7(5)11-3;6-4-3(1-7)5(8)10-2-9-4;;;;1-3-2;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4,6,17H,3,5H2,(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;2*1-2H3,(H,9,10,11,12);1-2,7H,(H2,8,9,10);3*1H4;;/q;;;;;;;;;;;-1;+1/b;;;;;;;7-1+;;;;;
InChIKeyJEYQQPCAGRIMFG-GUPMQONASA-N
MW1720.43 g/mol
LogP11.90
Rot. Bonds20

About 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

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 (PubChem CID 159773677) has the molecular formula C70H84Cl4N29NaO14 and a molecular weight of 1720.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159773677
Molecular FormulaC70H84Cl4N29NaO14
Molecular Weight1720.43 g/mol
Exact Mass1717.54
IUPAC Namesodium;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
SMILESC.C.C.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3[nH]ncc23)o1.Cc1nc(Cl)c2[nH]c(C)nc2n1.Cc1nc(Cl)c2[nH]c(C)nc2n1.OCc1ccc(CNc2ncnc3[nH]ncc23)o1.[H]/N=C/c1c(N)ncnc1Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.2C7H7ClN4.C5H5ClN4.3CH4.N3.Na/c1-2-20-13(19)10-4-3-8(21-10)5-14-11-9-6-17-18-12(9)16-7-15-11;17-5-8-2-1-7(18-8)3-12-10-9-4-15-16-11(9)14-6-13-10;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;2*1-3-9-5-6(8)10-4(2)12-7(5)11-3;6-4-3(1-7)5(8)10-2-9-4;;;;1-3-2;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4,6,17H,3,5H2,(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;2*1-2H3,(H,9,10,11,12);1-2,7H,(H2,8,9,10);3*1H4;;/q;;;;;;;;;;;-1;+1/b;;;;;;;7-1+;;;;;
InChIKeyJEYQQPCAGRIMFG-GUPMQONASA-N
XLogP11.90
TPSA642.16 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001720.43
LogP ≤ 511.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

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;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 with MolForge

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Related Compounds

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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(CN)o1.CCOC(=O)c1ccc(CN=[N+]=[N-])o1.CCOC(=O)c1ccc(CNc2ncnc3[nH]ncc23)o1.Cc1nc(Cl)c2[nH]c(C)nc2n1.Cc1nc(Cl)c2[nH]c(C)nc2n1.OCc1ccc(CNc2ncnc3[nH]ncc23)o1.[H]/N=C/c1c(N)ncnc1Cl.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of 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?
The InChIKey is JEYQQPCAGRIMFG-GUPMQONASA-N. The full InChI is InChI=1S/C13H13N5O3.C11H11N5O2.C8H9ClO3.C8H9N3O3.C8H11NO3.2C7H7ClN4.C5H5ClN4.3CH4.N3.Na/c1-2-20-13(19)10-4-3-8(21-10)5-14-11-9-6-17-18-12(9)16-7-15-11;17-5-8-2-1-7(18-8)3-12-10-9-4-15-16-11(9)14-6-13-10;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;2*1-3-9-5-6(8)10-4(2)12-7(5)11-3;6-4-3(1-7)5(8)10-2-9-4;;;;1-3-2;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4,6,17H,3,5H2,(H2,12,13,14,15,16);3-4H,2,5H2,1H3;3-4H,2,5H2,1H3;3-4H,2,5,9H2,1H3;2*1-2H3,(H,9,10,11,12);1-2,7H,(H2,8,9,10);3*1H4;;/q;;;;;;;;;;;-1;+1/b;;;;;;;7-1+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1720.43 g/mol, XLogP of 11.90, 20 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159773677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).