2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane

C77H118N15O30P — CID 160654651

About 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane

2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane (PubChem CID 160654651) has the molecular formula C77H118N15O30P and a molecular weight of 1770.87 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane
• PubChem CID: 160654651
• Molecular Formula: C77H118N15O30P
• Molecular Weight: 1770.87 g/mol
• Exact Mass: 1769.82
• IUPAC Name: 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane
• SMILES: C.CNC(=O)CO[C@@H]1[C@H](C)[C@@H]([C@H](C)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.CNC(=O)CO[C@@H]1[C@H](C)[C@@H]([C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.[2H]C([3H])O[C@@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCC(=O)NC)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[2H][C@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCC(=O)NC)[C@@H]1O.[3H]OC
• InChI: InChI=1S/C24H40N5O8P.C22H26N4O9.C15H23N3O6.C14H21N3O6.CH4O.CH4/c1-14(2)29(15(3)4)38(35-11-10-25-7)37-20-19(17(6)33-9)36-23(21(20)34-13-18(30)26-8)28-12-16(5)22(31)27-24(28)32;1-11-9-25(22(30)24-19(11)28)20-18(33-10-16(27)23-4)12(2)17(35-20)13(3)34-21(29)14-5-7-15(8-6-14)26(31)32;1-7-5-18(15(22)17-13(7)21)14-12(23-6-10(20)16-4)8(2)11(24-14)9(3)19;1-4-8-10(19)11(22-6-9(18)15-3)13(23-8)17-5-7(2)12(20)16-14(17)21;1-2;/h12,14-15,17,19-21,23H,10-11,13H2,1-6,8-9H3,(H,26,30)(H,27,31,32);5-9,12-13,17-18,20H,10H2,1-4H3,(H,23,27)(H,24,28,30);5,8-9,11-12,14,19H,6H2,1-4H3,(H,16,20)(H,17,21,22);5,8,10-11,13,19H,4,6H2,1-3H3,(H,15,18)(H,16,20,21);2H,1H3;1H4/t17-,19+,20+,21+,23+,38?;12-,13+,17+,18-,20-;8-,9+,11+,12-,14-;8-,10-,11-,13-;;/m0111../s1/i9TD;;;4D;2T;/t9?,17-,19+,20+,21+,23+,38?;;;4-,8-,10-,11-,13-
• InChIKey: RKWRBVIKTIHAGU-UPBZARBXSA-N
• XLogP: 0.02
• TPSA: 575.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.87
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane?

The IUPAC name of 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane (CID 160654651) is 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane?

The canonical SMILES for 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane is C.CNC(=O)CO[C@@H]1[C@H](C)[C@@H]([C@H](C)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.CNC(=O)CO[C@@H]1[C@H](C)[C@@H]([C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.[2H]C([3H])O[C@@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCC(=O)NC)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[2H][C@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCC(=O)NC)[C@@H]1O.[3H]OC.

What is the InChIKey of 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane?

The InChIKey is RKWRBVIKTIHAGU-UPBZARBXSA-N. The full InChI is InChI=1S/C24H40N5O8P.C22H26N4O9.C15H23N3O6.C14H21N3O6.CH4O.CH4/c1-14(2)29(15(3)4)38(35-11-10-25-7)37-20-19(17(6)33-9)36-23(21(20)34-13-18(30)26-8)28-12-16(5)22(31)27-24(28)32;1-11-9-25(22(30)24-19(11)28)20-18(33-10-16(27)23-4)12(2)17(35-20)13(3)34-21(29)14-5-7-15(8-6-14)26(31)32;1-7-5-18(15(22)17-13(7)21)14-12(23-6-10(20)16-4)8(2)11(24-14)9(3)19;1-4-8-10(19)11(22-6-9(18)15-3)13(23-8)17-5-7(2)12(20)16-14(17)21;1-2;/h12,14-15,17,19-21,23H,10-11,13H2,1-6,8-9H3,(H,26,30)(H,27,31,32);5-9,12-13,17-18,20H,10H2,1-4H3,(H,23,27)(H,24,28,30);5,8-9,11-12,14,19H,6H2,1-4H3,(H,16,20)(H,17,21,22);5,8,10-11,13,19H,4,6H2,1-3H3,(H,15,18)(H,16,20,21);2H,1H3;1H4/t17-,19+,20+,21+,23+,38?;12-,13+,17+,18-,20-;8-,9+,11+,12-,14-;8-,10-,11-,13-;;/m0111../s1/i9TD;;;4D;2T;/t9?,17-,19+,20+,21+,23+,38?;;;4-,8-,10-,11-,13-;;.

What are the key properties of 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane?

2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane has a molecular weight of 1770.87 g/mol, XLogP of 0.02, 33 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane is sourced from PubChem (CID 160654651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).