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

C75H126N11O20P5S — CID 160942140

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

5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione (PubChem CID 160942140) has the molecular formula C75H126N11O20P5S and a molecular weight of 1688.83 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione
• PubChem CID: 160942140
• Molecular Formula: C75H126N11O20P5S
• Molecular Weight: 1688.83 g/mol
• Exact Mass: 1687.76
• IUPAC Name: 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione
• SMILES: C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H30N3O5P.2C15H25N2O4P.C14H23N2O4P.C14H23N2O3PS/c1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;2*1-9-10(8-17(2)15(20)16-9)14-13(19)12(18)11(21-14)6-7-22(3,4)5;1-8-9(7-15-14(19)16-8)13-12(18)11(17)10(20-13)5-6-21(2,3)4;1-8-9(7-15-14(21)16-8)13-12(18)11(17)10(19-13)5-6-20(2,3)4/h9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);2*8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,20);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,19);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,21)/t12-,13-,14-,15+;2*11-,12-,13-,14+;2*10-,11-,12-,13+/m11111/s1
• InChIKey: SUQINQVXTJNJNC-PGRHZAOLSA-N
• XLogP: 1.75
• TPSA: 445.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.83
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione (CID 160942140) is 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione is C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)N(C)C=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1NC(=S)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](c2cn(CNCCC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is SUQINQVXTJNJNC-PGRHZAOLSA-N. The full InChI is InChI=1S/C17H30N3O5P.2C15H25N2O4P.C14H23N2O4P.C14H23N2O3PS/c1-5-7-18-10-20-9-11(16(23)19-17(20)24)15-14(22)13(21)12(25-15)6-8-26(2,3)4;2*1-9-10(8-17(2)15(20)16-9)14-13(19)12(18)11(21-14)6-7-22(3,4)5;1-8-9(7-15-14(19)16-8)13-12(18)11(17)10(20-13)5-6-21(2,3)4;1-8-9(7-15-14(21)16-8)13-12(18)11(17)10(19-13)5-6-20(2,3)4/h9,12-15,18,21-22H,2,5-8,10H2,1,3-4H3,(H,19,23,24);2*8,11-14,18-19H,1,3,6-7H2,2,4-5H3,(H,16,20);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,19);7,10-13,17-18H,1-2,5-6H2,3-4H3,(H2,15,16,21)/t12-,13-,14-,15+;2*11-,12-,13-,14+;2*10-,11-,12-,13+/m11111/s1.

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

5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione has a molecular weight of 1688.83 g/mol, XLogP of 1.75, 24 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidine-2-thione;5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one);5-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1-(propylaminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 160942140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).