1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)

C84H140N13O23P5S2 — CID 158595221

About 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)

1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one) (PubChem CID 158595221) has the molecular formula C84H140N13O23P5S2 and a molecular weight of 1919.12 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one).

Molecular Properties

• Compound Name: 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)
• PubChem CID: 158595221
• Molecular Formula: C84H140N13O23P5S2
• Molecular Weight: 1919.12 g/mol
• Exact Mass: 1917.83
• IUPAC Name: 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)
• SMILES: C=CC1=CN(C2O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]2O)C(=C)NC1=O.C=P(C)(C)CC[C@H]1OC(n2cc(/C=C/C(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H30N3O5P.2C17H30N3O4PS.C17H25N2O6P.C16H25N2O4P/c1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4;2*1-5-7-18-9-11-10-20(17(26)19-15(11)23)16-14(22)13(21)12(24-16)6-8-25(2,3)4;1-10(20)5-6-11-9-19(17(24)18-15(11)23)16-14(22)13(21)12(25-16)7-8-26(2,3)4;1-6-11-9-18(10(2)17-15(11)21)16-14(20)13(19)12(22-16)7-8-23(3,4)5/h10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24);2*10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,26);5-6,9,12-14,16,21-22H,2,7-8H2,1,3-4H3,(H,18,23,24);6,9,12-14,16,19-20H,1-3,7-8H2,4-5H3,(H,17,21)/b;;;6-5+;/t5*12-,13-,14-,16?/m11111/s1
• InChIKey: HUYGBCXGLWOSHQ-QLPKEUCTSA-N
• XLogP: 2.37
• TPSA: 519.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.12
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)?

The IUPAC name of 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one) (CID 158595221) is 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one).

What is the SMILES notation for 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)?

The canonical SMILES for 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one) is C=CC1=CN(C2O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]2O)C(=C)NC1=O.C=P(C)(C)CC[C@H]1OC(n2cc(/C=C/C(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)?

The InChIKey is HUYGBCXGLWOSHQ-QLPKEUCTSA-N. The full InChI is InChI=1S/C17H30N3O5P.2C17H30N3O4PS.C17H25N2O6P.C16H25N2O4P/c1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4;2*1-5-7-18-9-11-10-20(17(26)19-15(11)23)16-14(22)13(21)12(24-16)6-8-25(2,3)4;1-10(20)5-6-11-9-19(17(24)18-15(11)23)16-14(22)13(21)12(25-16)7-8-26(2,3)4;1-6-11-9-18(10(2)17-15(11)21)16-14(20)13(19)12(22-16)7-8-23(3,4)5/h10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24);2*10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,26);5-6,9,12-14,16,21-22H,2,7-8H2,1,3-4H3,(H,18,23,24);6,9,12-14,16,19-20H,1-3,7-8H2,4-5H3,(H,17,21)/b;;;6-5+;/t5*12-,13-,14-,16?/m11111/s1.

What are the key properties of 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)?

1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one) has a molecular weight of 1919.12 g/mol, XLogP of 2.37, 35 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one) is sourced from PubChem (CID 158595221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).