(2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C97H110N36O24 — CID 161381924

About (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 161381924) has the molecular formula C97H110N36O24 and a molecular weight of 2164.17 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 161381924
• Molecular Formula: C97H110N36O24
• Molecular Weight: 2164.17 g/mol
• Exact Mass: 2162.85
• IUPAC Name: (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NC(=O)COc4ccc(CCc5nc6c(c(=O)n(C)c(=O)n6CC)n5C)c5ocnc45)nc32)[C@H](O)[C@@H]1O.CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCN4CCOc5cc(/C=C/c6nc7c(c(=O)n(C)c(=O)n7C)n6C)ccc54)nc32)[C@H](O)[C@@H]1O.CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NC(=O)c4ccc(-c5ncc(Cc6nc7c(c(=O)n(CC)c(=O)n7CC)n6C)o5)cc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H36N12O8.C32H36N12O9.C32H38N12O7/c1-5-35-28(49)23-21(46)22(47)31(53-23)45-14-37-19-24(34)39-32(40-25(19)45)41-27(48)15-8-10-16(11-9-15)29-36-13-17(52-29)12-18-38-26-20(42(18)4)30(50)44(7-3)33(51)43(26)6-2;1-5-34-28(48)24-21(46)22(47)30(53-24)44-12-35-19-25(33)39-31(40-26(19)44)38-17(45)11-51-15-9-7-14(23-18(15)36-13-52-23)8-10-16-37-27-20(41(16)3)29(49)42(4)32(50)43(27)6-2;1-5-34-28(47)24-22(45)23(46)30(51-24)44-15-36-20-25(33)38-31(39-26(20)44)35-10-11-43-12-13-50-18-14-16(6-8-17(18)43)7-9-19-37-27-21(40(19)2)29(48)42(4)32(49)41(27)3/h8-11,13-14,21-23,31,46-47H,5-7,12H2,1-4H3,(H,35,49)(H3,34,39,40,41,48);7,9,12-13,21-22,24,30,46-47H,5-6,8,10-11H2,1-4H3,(H,34,48)(H3,33,38,39,40,45);6-9,14-15,22-24,30,45-46H,5,10-13H2,1-4H3,(H,34,47)(H3,33,35,38,39)/b;;9-7+/t21-,22+,23+,31+;21-,22+,24?,30+;22-,23+,24?,30+/m000/s1
• InChIKey: VRVGEHRNFJOLFC-JPDNDCMMSA-N
• XLogP: -2.28
• TPSA: 774.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 55
• Rotatable Bonds: 30
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.17
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 161381924) is (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NC(=O)COc4ccc(CCc5nc6c(c(=O)n(C)c(=O)n6CC)n5C)c5ocnc45)nc32)[C@H](O)[C@@H]1O.CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCN4CCOc5cc(/C=C/c6nc7c(c(=O)n(C)c(=O)n7C)n6C)ccc54)nc32)[C@H](O)[C@@H]1O.CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NC(=O)c4ccc(-c5ncc(Cc6nc7c(c(=O)n(CC)c(=O)n7CC)n6C)o5)cc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is VRVGEHRNFJOLFC-JPDNDCMMSA-N. The full InChI is InChI=1S/C33H36N12O8.C32H36N12O9.C32H38N12O7/c1-5-35-28(49)23-21(46)22(47)31(53-23)45-14-37-19-24(34)39-32(40-25(19)45)41-27(48)15-8-10-16(11-9-15)29-36-13-17(52-29)12-18-38-26-20(42(18)4)30(50)44(7-3)33(51)43(26)6-2;1-5-34-28(48)24-21(46)22(47)30(53-24)44-12-35-19-25(33)39-31(40-26(19)44)38-17(45)11-51-15-9-7-14(23-18(15)36-13-52-23)8-10-16-37-27-20(41(16)3)29(49)42(4)32(50)43(27)6-2;1-5-34-28(47)24-22(45)23(46)30(51-24)44-15-36-20-25(33)38-31(39-26(20)44)35-10-11-43-12-13-50-18-14-16(6-8-17(18)43)7-9-19-37-27-21(40(19)2)29(48)42(4)32(49)41(27)3/h8-11,13-14,21-23,31,46-47H,5-7,12H2,1-4H3,(H,35,49)(H3,34,39,40,41,48);7,9,12-13,21-22,24,30,46-47H,5-6,8,10-11H2,1-4H3,(H,34,48)(H3,33,38,39,40,45);6-9,14-15,22-24,30,45-46H,5,10-13H2,1-4H3,(H,34,47)(H3,33,35,38,39)/b;;9-7+/t21-,22+,23+,31+;21-,22+,24?,30+;22-,23+,24?,30+/m000/s1.

What are the key properties of (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 2164.17 g/mol, XLogP of -2.28, 30 rotatable bonds, 15 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-[6-amino-2-[[4-[5-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-1,3-oxazol-2-yl]benzoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[[2-[[7-[2-(3-ethyl-1,7-dimethyl-2,6-dioxopurin-8-yl)ethyl]-1,3-benzoxazol-4-yl]oxy]acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;(3S,4R,5R)-5-[6-amino-2-[2-[7-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 161381924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).