(2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

C116H139N35O26 — CID 159136297

About (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 159136297) has the molecular formula C116H139N35O26 and a molecular weight of 2439.61 g/mol. Its IUPAC name is (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 159136297
• Molecular Formula: C116H139N35O26
• Molecular Weight: 2439.61 g/mol
• Exact Mass: 2438.06
• IUPAC Name: (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCC(=O)N(C)CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1.CCC(=O)N(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C1CC1.CCC(=O)N(CC)CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1.CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)CCCOCc1ccccc1.CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C28H33N7O6.C25H27N7O5.C22H27N7O5.C21H27N7O5.C20H25N7O5/c1-34(20(36)10-6-14-40-15-17-7-3-2-4-8-17)13-5-9-19-32-25(29)21-26(33-19)35(16-30-21)28-23(38)22(37)24(41-28)27(39)31-18-11-12-18;1-31(17(33)12-14-6-3-2-4-7-14)11-5-8-16-29-22(26)18-23(30-16)32(13-27-18)25-20(35)19(34)21(37-25)24(36)28-15-9-10-15;1-2-14(30)28(12-7-8-12)9-3-4-13-26-19(23)15-20(27-13)29(10-24-15)22-17(32)16(31)18(34-22)21(33)25-11-5-6-11;1-3-13(29)27(4-2)9-5-6-12-25-18(22)14-19(26-12)28(10-23-14)21-16(31)15(30)17(33-21)20(32)24-11-7-8-11;1-3-12(28)26(2)8-4-5-11-24-17(21)13-18(25-11)27(9-22-13)20-15(30)14(29)16(32-20)19(31)23-10-6-7-10/h2-4,7-8,16,18,22-24,28,37-38H,6,10-15H2,1H3,(H,31,39)(H2,29,32,33);2-4,6-7,13,15,19-21,25,34-35H,9-12H2,1H3,(H,28,36)(H2,26,29,30);10-12,16-18,22,31-32H,2,5-9H2,1H3,(H,25,33)(H2,23,26,27);10-11,15-17,21,30-31H,3-4,7-9H2,1-2H3,(H,24,32)(H2,22,25,26);9-10,14-16,20,29-30H,3,6-8H2,1-2H3,(H,23,31)(H2,21,24,25)/t22?,23-,24-,28+;19?,20-,21-,25+;16?,17-,18-,22+;15?,16-,17-,21+;14?,15-,16-,20+/m00000/s1
• InChIKey: KHNPKZRYHLBDKE-RDICNVCNSA-N
• XLogP: -4.03
• TPSA: 852.83 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 51
• Rotatable Bonds: 33
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.61
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (CID 159136297) is (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is CCC(=O)N(C)CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1.CCC(=O)N(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C1CC1.CCC(=O)N(CC)CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1.CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)CCCOCc1ccccc1.CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)Cc1ccccc1.

What is the InChIKey of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is KHNPKZRYHLBDKE-RDICNVCNSA-N. The full InChI is InChI=1S/C28H33N7O6.C25H27N7O5.C22H27N7O5.C21H27N7O5.C20H25N7O5/c1-34(20(36)10-6-14-40-15-17-7-3-2-4-8-17)13-5-9-19-32-25(29)21-26(33-19)35(16-30-21)28-23(38)22(37)24(41-28)27(39)31-18-11-12-18;1-31(17(33)12-14-6-3-2-4-7-14)11-5-8-16-29-22(26)18-23(30-16)32(13-27-18)25-20(35)19(34)21(37-25)24(36)28-15-9-10-15;1-2-14(30)28(12-7-8-12)9-3-4-13-26-19(23)15-20(27-13)29(10-24-15)22-17(32)16(31)18(34-22)21(33)25-11-5-6-11;1-3-13(29)27(4-2)9-5-6-12-25-18(22)14-19(26-12)28(10-23-14)21-16(31)15(30)17(33-21)20(32)24-11-7-8-11;1-3-12(28)26(2)8-4-5-11-24-17(21)13-18(25-11)27(9-22-13)20-15(30)14(29)16(32-20)19(31)23-10-6-7-10/h2-4,7-8,16,18,22-24,28,37-38H,6,10-15H2,1H3,(H,31,39)(H2,29,32,33);2-4,6-7,13,15,19-21,25,34-35H,9-12H2,1H3,(H,28,36)(H2,26,29,30);10-12,16-18,22,31-32H,2,5-9H2,1H3,(H,25,33)(H2,23,26,27);10-11,15-17,21,30-31H,3-4,7-9H2,1-2H3,(H,24,32)(H2,22,25,26);9-10,14-16,20,29-30H,3,6-8H2,1-2H3,(H,23,31)(H2,21,24,25)/t22?,23-,24-,28+;19?,20-,21-,25+;16?,17-,18-,22+;15?,16-,17-,21+;14?,15-,16-,20+/m00000/s1.

What are the key properties of (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 2439.61 g/mol, XLogP of -4.03, 33 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 159136297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).