[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol

C49H79N11O16P2S2 — CID 176553661

About [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol (PubChem CID 176553661) has the molecular formula C49H79N11O16P2S2 and a molecular weight of 1204.31 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol
• PubChem CID: 176553661
• Molecular Formula: C49H79N11O16P2S2
• Molecular Weight: 1204.31 g/mol
• Exact Mass: 1203.46
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol
• SMILES: CC.CC(C)C(C)(C)C(=O)C(CN(C)C(=O)/C(=C\c1ccc(N(C)C)cc1)SC=S)NC(=O)OC(C)(C)C.CO.Nc1ccn(C2CCC(COP(O)O)O2)c(=O)n1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C[C@H]1O
• InChI: InChI=1S/C27H41N3O4S2.C10H14N5O6P.C9H14N3O5P.C2H6.CH4O/c1-18(2)27(6,7)23(31)21(28-25(33)34-26(3,4)5)16-30(10)24(32)22(36-17-35)15-19-11-13-20(14-12-19)29(8)9;11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19;10-7-3-4-12(9(13)11-7)8-2-1-6(17-8)5-16-18(14)15;2*1-2/h11-15,17-18,21H,16H2,1-10H3,(H,28,33);3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);3-4,6,8,14-15H,1-2,5H2,(H2,10,11,13);1-2H3;2H,1H3/b22-15+;;;;/t;5?,6-,10?;;;/m.1.../s1
• InChIKey: OKJAWEWEUZYYPV-IYTKYCPVSA-N
• XLogP: 4.92
• TPSA: 384.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.31
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol (CID 176553661) is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol is CC.CC(C)C(C)(C)C(=O)C(CN(C)C(=O)/C(=C\c1ccc(N(C)C)cc1)SC=S)NC(=O)OC(C)(C)C.CO.Nc1ccn(C2CCC(COP(O)O)O2)c(=O)n1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C[C@H]1O.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol?

The InChIKey is OKJAWEWEUZYYPV-IYTKYCPVSA-N. The full InChI is InChI=1S/C27H41N3O4S2.C10H14N5O6P.C9H14N3O5P.C2H6.CH4O/c1-18(2)27(6,7)23(31)21(28-25(33)34-26(3,4)5)16-30(10)24(32)22(36-17-35)15-19-11-13-20(14-12-19)29(8)9;11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19;10-7-3-4-12(9(13)11-7)8-2-1-6(17-8)5-16-18(14)15;2*1-2/h11-15,17-18,21H,16H2,1-10H3,(H,28,33);3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);3-4,6,8,14-15H,1-2,5H2,(H2,10,11,13);1-2H3;2H,1H3/b22-15+;;;;/t;5?,6-,10?;;;/m.1.../s1.

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol?

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol has a molecular weight of 1204.31 g/mol, XLogP of 4.92, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(E)-1-[4-(dimethylamino)phenyl]-3-[methyl-[4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexyl]amino]-3-oxoprop-1-en-2-yl] methanedithioate;ethane;methanol is sourced from PubChem (CID 176553661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).