[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate

C29H38N10O19P3- — CID 57365132

About [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate

[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate (PubChem CID 57365132) has the molecular formula C29H38N10O19P3- and a molecular weight of 923.60 g/mol. Its IUPAC name is [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate
• PubChem CID: 57365132
• Molecular Formula: C29H38N10O19P3-
• Molecular Weight: 923.60 g/mol
• Exact Mass: 923.15
• IUPAC Name: [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate
• SMILES: Cc1cn(C2CC(C(OP(=O)([O-])O)C3OC(n4cnc5c(N)ncnc54)CC3O)C(COP(=O)(O)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H39N10O19P3/c1-12-7-38(29(43)36-27(12)41)19-4-13(23(58-60(47,48)49)24-14(40)5-20(56-24)39-11-34-22-25(31)32-10-33-26(22)39)16(54-19)8-53-61(50,51)57-15-6-21(37-3-2-18(30)35-28(37)42)55-17(15)9-52-59(44,45)46/h2-3,7,10-11,13-17,19-21,23-24,40H,4-6,8-9H2,1H3,(H,50,51)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)(H2,47,48,49)/p-1
• InChIKey: VLJGBAGRDVXTKB-UHFFFAOYSA-M
• XLogP: -2.60
• TPSA: 425.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.60
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate?

The IUPAC name of [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate (CID 57365132) is [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate.

What is the SMILES notation for [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate?

The canonical SMILES for [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate is Cc1cn(C2CC(C(OP(=O)([O-])O)C3OC(n4cnc5c(N)ncnc54)CC3O)C(COP(=O)(O)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate?

The InChIKey is VLJGBAGRDVXTKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39N10O19P3/c1-12-7-38(29(43)36-27(12)41)19-4-13(23(58-60(47,48)49)24-14(40)5-20(56-24)39-11-34-22-25(31)32-10-33-26(22)39)16(54-19)8-53-61(50,51)57-15-6-21(37-3-2-18(30)35-28(37)42)55-17(15)9-52-59(44,45)46/h2-3,7,10-11,13-17,19-21,23-24,40H,4-6,8-9H2,1H3,(H,50,51)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)(H2,47,48,49)/p-1.

What are the key properties of [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate?

[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate has a molecular weight of 923.60 g/mol, XLogP of -2.60, 15 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl] hydrogen phosphate is sourced from PubChem (CID 57365132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).