[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane

C40H55N6O25P2- — CID 159260295

About [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane (PubChem CID 159260295) has the molecular formula C40H55N6O25P2- and a molecular weight of 1081.84 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane
• PubChem CID: 159260295
• Molecular Formula: C40H55N6O25P2-
• Molecular Weight: 1081.84 g/mol
• Exact Mass: 1081.27
• IUPAC Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane
• SMILES: C.CC(=O)CCOC1[C@@H](O)[C@@H](COP(=O)([O-])O[C@@H]2C(OCCC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C39H52N6O25P2.CH4/c1-19(47)7-13-61-31-28(53)23(67-34(31)43-10-4-25(50)40-37(43)54)17-64-71(57,58)70-30-24(68-36(33(30)63-15-9-21(3)49)45-12-6-27(52)42-39(45)56)18-65-72(59,60)69-29-22(16-46)66-35(32(29)62-14-8-20(2)48)44-11-5-26(51)41-38(44)55;/h4-6,10-12,22-24,28-36,46,53H,7-9,13-18H2,1-3H3,(H,57,58)(H,59,60)(H,40,50,54)(H,41,51,55)(H,42,52,56);1H4/p-1/t22-,23-,24-,28+,29+,30+,31?,32?,33?,34-,35-,36-;/m1./s1
• InChIKey: KWKNPRKEHVHDFZ-VQHHFFJTSA-M
• XLogP: -3.22
• TPSA: 425.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.84
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane?

The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane (CID 159260295) is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane.

What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane?

The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane is C.CC(=O)CCOC1[C@@H](O)[C@@H](COP(=O)([O-])O[C@@H]2C(OCCC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane?

The InChIKey is KWKNPRKEHVHDFZ-VQHHFFJTSA-M. The full InChI is InChI=1S/C39H52N6O25P2.CH4/c1-19(47)7-13-61-31-28(53)23(67-34(31)43-10-4-25(50)40-37(43)54)17-64-71(57,58)70-30-24(68-36(33(30)63-15-9-21(3)49)45-12-6-27(52)42-39(45)56)18-65-72(59,60)69-29-22(16-46)66-35(32(29)62-14-8-20(2)48)44-11-5-26(51)41-38(44)55;/h4-6,10-12,22-24,28-36,46,53H,7-9,13-18H2,1-3H3,(H,57,58)(H,59,60)(H,40,50,54)(H,41,51,55)(H,42,52,56);1H4/p-1/t22-,23-,24-,28+,29+,30+,31?,32?,33?,34-,35-,36-;/m1./s1.

What are the key properties of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane?

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane has a molecular weight of 1081.84 g/mol, XLogP of -3.22, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(3-oxobutoxy)oxolan-3-yl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(3-oxobutoxy)oxolan-2-yl]methyl phosphate;methane is sourced from PubChem (CID 159260295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).