(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane

C65H87ClN28O26 — CID 157303024

About (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane

(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane (PubChem CID 157303024) has the molecular formula C65H87ClN28O26 and a molecular weight of 1712.03 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane
• PubChem CID: 157303024
• Molecular Formula: C65H87ClN28O26
• Molecular Weight: 1712.03 g/mol
• Exact Mass: 1710.60
• IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane
• SMILES: C.CCOC(=O)C(C=Nc1nc(-n2cc(C(=O)OCC)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=CO.CCOC(=O)C(C=O)C=O.CN.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.NNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H25N7O9.C15H18N8O5.C10H12ClN5O4.C10H15N7O4.C6H8O4.CH5N.CH4/c1-3-36-20(34)11-6-25-29(7-11)22-26-17(23-5-12(8-30)21(35)37-4-2)14-18(27-22)28(10-24-14)19-16(33)15(32)13(9-31)38-19;1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;11-7-4-8(15-10(14-7)16-12)17(2-13-4)9-6(20)5(19)3(1-18)21-9;1-2-10-6(9)5(3-7)4-8;1-2;/h5-8,10,13,15-16,19,30-33H,3-4,9H2,1-2H3;2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);2-3,5-6,9,17-19H,1H2,(H2,12,14,15);2-3,5-6,9,18-20H,1,12H2,(H3,11,14,15,16);3-5H,2H2,1H3;2H2,1H3;1H4/t13-,15-,16-,19-;7-,9-,10-,14-;2*3-,5-,6-,9-;;;/m1111.../s1
• InChIKey: SCEYMQXZCRFRIG-FJASFUHISA-N
• XLogP: -7.17
• TPSA: 806.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 53
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.03
LogP ≤ 5	-7.17
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane?

The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane (CID 157303024) is (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane is C.CCOC(=O)C(C=Nc1nc(-n2cc(C(=O)OCC)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=CO.CCOC(=O)C(C=O)C=O.CN.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.NNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane?

The InChIKey is SCEYMQXZCRFRIG-FJASFUHISA-N. The full InChI is InChI=1S/C22H25N7O9.C15H18N8O5.C10H12ClN5O4.C10H15N7O4.C6H8O4.CH5N.CH4/c1-3-36-20(34)11-6-25-29(7-11)22-26-17(23-5-12(8-30)21(35)37-4-2)14-18(27-22)28(10-24-14)19-16(33)15(32)13(9-31)38-19;1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;11-7-4-8(15-10(14-7)16-12)17(2-13-4)9-6(20)5(19)3(1-18)21-9;1-2-10-6(9)5(3-7)4-8;1-2;/h5-8,10,13,15-16,19,30-33H,3-4,9H2,1-2H3;2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);2-3,5-6,9,17-19H,1H2,(H2,12,14,15);2-3,5-6,9,18-20H,1,12H2,(H3,11,14,15,16);3-5H,2H2,1H3;2H2,1H3;1H4/t13-,15-,16-,19-;7-,9-,10-,14-;2*3-,5-,6-,9-;;;/m1111.../s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane?

(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane has a molecular weight of 1712.03 g/mol, XLogP of -7.17, 22 rotatable bonds, 20 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(2R,3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-ethoxycarbonyl-3-hydroxyprop-2-enylidene)amino]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methanamine;methane is sourced from PubChem (CID 157303024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).