[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen

C69H86N16O14 — CID 165091657

About [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen

[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen (PubChem CID 165091657) has the molecular formula C69H86N16O14 and a molecular weight of 1363.54 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen
• PubChem CID: 165091657
• Molecular Formula: C69H86N16O14
• Molecular Weight: 1363.54 g/mol
• Exact Mass: 1362.65
• IUPAC Name: [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen
• SMILES: C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C.C=C1O[C@H]2C(C)[C@@]1(CC)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H34N6O6.2C18H23N5O4.3H2/c1-7-33(8-2)21(5)26(43-22(6)40)30(45-33)38-19-34-25-27(38)35-31(36-28(41)20(3)4)37-29(25)44-32(42)39(23-15-11-9-12-16-23)24-17-13-10-14-18-24;1-6-18-9(4)12(26-10(18)5)16(27-18)23-7-19-11-13(23)20-17(22-15(11)25)21-14(24)8(2)3;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-11-13(23)20-17(22-15(11)26)21-14(25)9(3)4;;;/h1,9-21,26,30H,8H2,2-6H3,(H,35,36,37,41);7-9,12,16H,5-6H2,1-4H3,(H2,20,21,22,24,25);1,8-10,12,16,24H,7H2,2-5H3,(H2,20,21,22,25,26);3*1H/t21?,26-,30+,33+;9?,12-,16+,18+;10?,12-,16+,18+;;;/m000.../s1
• InChIKey: WUSJJSVHMDREFT-INUKMNMCSA-N
• XLogP: 9.34
• TPSA: 371.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.54
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen?

The IUPAC name of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen (CID 165091657) is [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen.

What is the SMILES notation for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen?

The canonical SMILES for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen is C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C.C=C1O[C@H]2C(C)[C@@]1(CC)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.[H][H].[H][H].[H][H].

What is the InChIKey of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen?

The InChIKey is WUSJJSVHMDREFT-INUKMNMCSA-N. The full InChI is InChI=1S/C33H34N6O6.2C18H23N5O4.3H2/c1-7-33(8-2)21(5)26(43-22(6)40)30(45-33)38-19-34-25-27(38)35-31(36-28(41)20(3)4)37-29(25)44-32(42)39(23-15-11-9-12-16-23)24-17-13-10-14-18-24;1-6-18-9(4)12(26-10(18)5)16(27-18)23-7-19-11-13(23)20-17(22-15(11)25)21-14(24)8(2)3;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-11-13(23)20-17(22-15(11)26)21-14(25)9(3)4;;;/h1,9-21,26,30H,8H2,2-6H3,(H,35,36,37,41);7-9,12,16H,5-6H2,1-4H3,(H2,20,21,22,24,25);1,8-10,12,16,24H,7H2,2-5H3,(H2,20,21,22,25,26);3*1H/t21?,26-,30+,33+;9?,12-,16+,18+;10?,12-,16+,18+;;;/m000.../s1.

What are the key properties of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen?

[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen has a molecular weight of 1363.54 g/mol, XLogP of 9.34, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen is sourced from PubChem (CID 165091657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).