(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol

C39H62F3N6O21- — CID 158545014

About (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol

(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol (PubChem CID 158545014) has the molecular formula C39H62F3N6O21- and a molecular weight of 1007.94 g/mol. Its IUPAC name is (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol.

Molecular Properties

• Compound Name: (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol
• PubChem CID: 158545014
• Molecular Formula: C39H62F3N6O21-
• Molecular Weight: 1007.94 g/mol
• Exact Mass: 1007.39
• IUPAC Name: (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol
• SMILES: C.C.C.C.CC(=O)O[C@H]([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CO.O=C(O)[C@@H](/N=C(\[O-])C(F)(F)F)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O
• InChI: InChI=1S/C21H29N3O11.C13H14F3N3O9.CH4O.4CH4/c1-9(25)31-12(11(17(27)28)23-19(30)35-20(2,3)4)13-14-15(34-21(5,6)33-14)16(32-13)24-8-7-10(26)22-18(24)29;14-13(15,16)11(26)18-4(10(24)25)5(21)8-6(22)7(23)9(28-8)19-2-1-3(20)17-12(19)27;1-2;;;;/h7-8,11-16H,1-6H3,(H,23,30)(H,27,28)(H,22,26,29);1-2,4-9,21-23H,(H,18,26)(H,24,25)(H,17,20,27);2H,1H3;4*1H4/p-1/t11-,12-,13+,14-,15?,16+;4-,5-,6+,7?,8+,9+;;;;;/m00...../s1
• InChIKey: QWUWNCMBCMAEJL-RNAIOVCESA-M
• XLogP: -1.69
• TPSA: 402.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.94
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol?

The IUPAC name of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol (CID 158545014) is (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol.

What is the SMILES notation for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol?

The canonical SMILES for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol is C.C.C.C.CC(=O)O[C@H]([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CO.O=C(O)[C@@H](/N=C(\[O-])C(F)(F)F)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O.

What is the InChIKey of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol?

The InChIKey is QWUWNCMBCMAEJL-RNAIOVCESA-M. The full InChI is InChI=1S/C21H29N3O11.C13H14F3N3O9.CH4O.4CH4/c1-9(25)31-12(11(17(27)28)23-19(30)35-20(2,3)4)13-14-15(34-21(5,6)33-14)16(32-13)24-8-7-10(26)22-18(24)29;14-13(15,16)11(26)18-4(10(24)25)5(21)8-6(22)7(23)9(28-8)19-2-1-3(20)17-12(19)27;1-2;;;;/h7-8,11-16H,1-6H3,(H,23,30)(H,27,28)(H,22,26,29);1-2,4-9,21-23H,(H,18,26)(H,24,25)(H,17,20,27);2H,1H3;4*1H4/p-1/t11-,12-,13+,14-,15?,16+;4-,5-,6+,7?,8+,9+;;;;;/m00...../s1.

What are the key properties of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol?

(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol has a molecular weight of 1007.94 g/mol, XLogP of -1.69, 11 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol is sourced from PubChem (CID 158545014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).