sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C42H56BrN9NaO29P4+ — CID 54600360

About sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 54600360) has the molecular formula C42H56BrN9NaO29P4+ and a molecular weight of 1377.73 g/mol. Its IUPAC name is sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 54600360
• Molecular Formula: C42H56BrN9NaO29P4+
• Molecular Weight: 1377.73 g/mol
• Exact Mass: 1376.12
• IUPAC Name: sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Cc1cn(C2CC(NC(=O)CBr)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/C42H56BrN9O29P4.Na/c1-18-10-49(39(58)45-35(18)54)31-5-22(44-30(53)9-43)26(75-31)14-72-83(65,66)80-24-7-33(51-12-20(3)37(56)47-41(51)60)77-28(24)16-74-85(69,70)81-25-8-34(52-13-21(4)38(57)48-42(52)61)78-29(25)17-73-84(67,68)79-23-6-32(76-27(23)15-71-82(62,63)64)50-11-19(2)36(55)46-40(50)59;/h10-13,22-29,31-34H,5-9,14-17H2,1-4H3,(H,44,53)(H,65,66)(H,67,68)(H,69,70)(H,45,54,58)(H,46,55,59)(H,47,56,60)(H,48,57,61)(H2,62,63,64);/q;+1
• InChIKey: CJAPYRCAXSOHTL-UHFFFAOYSA-N
• XLogP: -4.93
• TPSA: 519.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.73
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 54600360) is sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is Cc1cn(C2CC(NC(=O)CBr)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.[Na+].

What is the InChIKey of sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is CJAPYRCAXSOHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56BrN9O29P4.Na/c1-18-10-49(39(58)45-35(18)54)31-5-22(44-30(53)9-43)26(75-31)14-72-83(65,66)80-24-7-33(51-12-20(3)37(56)47-41(51)60)77-28(24)16-74-85(69,70)81-25-8-34(52-13-21(4)38(57)48-42(52)61)78-29(25)17-73-84(67,68)79-23-6-32(76-27(23)15-71-82(62,63)64)50-11-19(2)36(55)46-40(50)59;/h10-13,22-29,31-34H,5-9,14-17H2,1-4H3,(H,44,53)(H,65,66)(H,67,68)(H,69,70)(H,45,54,58)(H,46,55,59)(H,47,56,60)(H,48,57,61)(H2,62,63,64);/q;+1.

What are the key properties of sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1377.73 g/mol, XLogP of -4.93, 24 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 54600360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).