5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one

C100H175N17O27P6S2 — CID 158468563

About 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one

5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 158468563) has the molecular formula C100H175N17O27P6S2 and a molecular weight of 2297.57 g/mol. Its IUPAC name is 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 158468563
• Molecular Formula: C100H175N17O27P6S2
• Molecular Weight: 2297.57 g/mol
• Exact Mass: 2296.07
• IUPAC Name: 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: C=C1NC(=S)N(C)C=C1C1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CCC1OC(c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/4C17H30N3O5P.C17H30N3O4PS.C15H25N2O3PS/c2*1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;2*1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4;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;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5/h2*9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);2*10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24);10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,26);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,22)/t2*12?,13-,14-,15?;3*12?,13-,14-,16?;11?,12-,13-,14?/m111111/s1
• InChIKey: HGBIMAYUCZMUEW-ISDDFDPVSA-N
• XLogP: 0.94
• TPSA: 630.79 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 39
• Rotatable Bonds: 44
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.57
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

The IUPAC name of 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 158468563) is 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one is C=C1NC(=S)N(C)C=C1C1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CCC1OC(c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CCC1OC(n2cc(CNCCC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

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

The InChIKey is HGBIMAYUCZMUEW-ISDDFDPVSA-N. The full InChI is InChI=1S/4C17H30N3O5P.C17H30N3O4PS.C15H25N2O3PS/c2*1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;2*1-5-7-18-9-11-10-20(17(24)19-15(11)23)16-14(22)13(21)12(25-16)6-8-26(2,3)4;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;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5/h2*9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);2*10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,24);10,12-14,16,18,21-22H,2,5-9H2,1,3-4H3,(H,19,23,26);8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,22)/t2*12?,13-,14-,15?;3*12?,13-,14-,16?;11?,12-,13-,14?/m111111/s1.

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

5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 2297.57 g/mol, XLogP of 0.94, 44 rotatable bonds, 23 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidine-2-thione;bis(1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione);bis(5-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione);1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 158468563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).