S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C59H83Cl4N9O28P4S4 — CID 158903468

About S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 158903468) has the molecular formula C59H83Cl4N9O28P4S4 and a molecular weight of 1760.32 g/mol. Its IUPAC name is S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
• PubChem CID: 158903468
• Molecular Formula: C59H83Cl4N9O28P4S4
• Molecular Weight: 1760.32 g/mol
• Exact Mass: 1757.19
• IUPAC Name: S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
• SMILES: CC(C)OP1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)O[P@]1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CCOC(=O)NCC(C)(C)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1
• InChI: InChI=1S/C20H29ClN3O10PS.3C13H18ClN2O6PS/c1-5-30-18(28)22-11-19(2,3)16(26)36-9-8-31-35(29)32-10-12-14(34-35)20(4,21)15(33-12)24-7-6-13(25)23-17(24)27;3*1-7(2)21-23(24)19-6-8-10(22-23)13(3,14)11(20-8)16-5-4-9(17)15-12(16)18/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,22,28)(H,23,25,27);3*4-5,7-8,10-11H,6H2,1-3H3,(H,15,17,18)/t12-,14-,15-,20-,35-;8-,10-,11-,13-,23?;8-,10-,11-,13-,23+;8-,10-,11-,13-,23-/m1111/s1
• InChIKey: JFSWOJJCIWDGQT-FWYNUKPNSA-N
• XLogP: 6.49
• TPSA: 439.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.32
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?

The IUPAC name of S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 158903468) is S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

What is the SMILES notation for S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?

The canonical SMILES for S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is CC(C)OP1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)O[P@]1(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CCOC(=O)NCC(C)(C)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.

What is the InChIKey of S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?

The InChIKey is JFSWOJJCIWDGQT-FWYNUKPNSA-N. The full InChI is InChI=1S/C20H29ClN3O10PS.3C13H18ClN2O6PS/c1-5-30-18(28)22-11-19(2,3)16(26)36-9-8-31-35(29)32-10-12-14(34-35)20(4,21)15(33-12)24-7-6-13(25)23-17(24)27;3*1-7(2)21-23(24)19-6-8-10(22-23)13(3,14)11(20-8)16-5-4-9(17)15-12(16)18/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,22,28)(H,23,25,27);3*4-5,7-8,10-11H,6H2,1-3H3,(H,15,17,18)/t12-,14-,15-,20-,35-;8-,10-,11-,13-,23?;8-,10-,11-,13-,23+;8-,10-,11-,13-,23-/m1111/s1.

What are the key properties of S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?

S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 1760.32 g/mol, XLogP of 6.49, 18 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 158903468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).