tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde

C102H124F3N21O24 — CID 160692302

About tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde

tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 160692302) has the molecular formula C102H124F3N21O24 and a molecular weight of 2085.23 g/mol. Its IUPAC name is tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160692302
• Molecular Formula: C102H124F3N21O24
• Molecular Weight: 2085.23 g/mol
• Exact Mass: 2083.91
• IUPAC Name: tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)ncnc21.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3Oc3ccccc3)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)ncnc3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.O=CC(F)(F)F
• InChI: InChI=1S/C34H39N7O8.C30H32N6O6.C22H22N6O4.C11H18N2O5.C2HF3O.3CH4/c1-34(2,3)49-33(46)41-26(38-28-29(41)35-21-36-30(28)48-23-14-8-7-9-15-23)20-40-18-12-13-22(31(40)44)19-25(42)24(37-32(45)47-6)16-10-11-17-27(43)39(4)5;1-35(2)26(38)14-8-7-13-23(34-30(40)41-3)25(37)16-20-10-9-15-36(29(20)39)18-21-17-24-27(33-21)28(32-19-31-24)42-22-11-5-4-6-12-22;1-22(2,3)32-21(30)28-16(12-27-11-7-10-15(23)20(27)29)26-17-18(28)24-13-25-19(17)31-14-8-5-4-6-9-14;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;3-2(4,5)1-6;;;/h7-9,11-15,17-18,21,24H,10,16,19-20H2,1-6H3,(H,37,45);4-6,8-12,14-15,19,23H,7,13,16-18H2,1-3H3,(H,34,40);4-11,13H,12,23H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H;3*1H4/b17-11+;14-8+;;7-5+;;;;/t24-;23-;;8-;;;;/m00.0..../s1
• InChIKey: RPOHPUHLCBDRIQ-ZDVWMHQHSA-N
• XLogP: 12.96
• TPSA: 562.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.23
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 160692302) is tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde is C.C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)ncnc21.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3Oc3ccccc3)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)ncnc3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is RPOHPUHLCBDRIQ-ZDVWMHQHSA-N. The full InChI is InChI=1S/C34H39N7O8.C30H32N6O6.C22H22N6O4.C11H18N2O5.C2HF3O.3CH4/c1-34(2,3)49-33(46)41-26(38-28-29(41)35-21-36-30(28)48-23-14-8-7-9-15-23)20-40-18-12-13-22(31(40)44)19-25(42)24(37-32(45)47-6)16-10-11-17-27(43)39(4)5;1-35(2)26(38)14-8-7-13-23(34-30(40)41-3)25(37)16-20-10-9-15-36(29(20)39)18-21-17-24-27(33-21)28(32-19-31-24)42-22-11-5-4-6-12-22;1-22(2,3)32-21(30)28-16(12-27-11-7-10-15(23)20(27)29)26-17-18(28)24-13-25-19(17)31-14-8-5-4-6-9-14;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;3-2(4,5)1-6;;;/h7-9,11-15,17-18,21,24H,10,16,19-20H2,1-6H3,(H,37,45);4-6,8-12,14-15,19,23H,7,13,16-18H2,1-3H3,(H,34,40);4-11,13H,12,23H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H;3*1H4/b17-11+;14-8+;;7-5+;;;;/t24-;23-;;8-;;;;/m00.0..../s1.

What are the key properties of tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde?

tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2085.23 g/mol, XLogP of 12.96, 34 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-phenoxypurine-9-carboxylate;tert-butyl 8-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-6-phenoxypurine-9-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).