[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C45H66N12O16P2 — CID 135436392

About [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135436392) has the molecular formula C45H66N12O16P2 and a molecular weight of 1093.04 g/mol. Its IUPAC name is [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135436392
• Molecular Formula: C45H66N12O16P2
• Molecular Weight: 1093.04 g/mol
• Exact Mass: 1092.42
• IUPAC Name: [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CC(OP(=O)(O)OCC3CCC(n4cnc5c(=O)[nH]cnc54)O3)C(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)c(=O)n1
• InChI: InChI=1S/C45H66N12O16P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36(58)50-35-19-20-55(44(61)51-35)39-22-32(73-75(65,66)67-24-30-17-18-37(70-30)57-28-49-40-41(57)47-27-48-43(40)60)34(72-39)26-69-74(63,64)68-25-33-31(53-54-46)21-38(71-33)56-23-29(2)42(59)52-45(56)62/h19-20,23,27-28,30-34,37-39H,3-18,21-22,24-26H2,1-2H3,(H,63,64)(H,65,66)(H,47,48,60)(H,52,59,62)(H,50,51,58,61)
• InChIKey: CSNKQDCQIFFXAF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 370.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.04
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 135436392) is [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CC(OP(=O)(O)OCC3CCC(n4cnc5c(=O)[nH]cnc54)O3)C(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)c(=O)n1.

What is the InChIKey of [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is CSNKQDCQIFFXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N12O16P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36(58)50-35-19-20-55(44(61)51-35)39-22-32(73-75(65,66)67-24-30-17-18-37(70-30)57-28-49-40-41(57)47-27-48-43(40)60)34(72-39)26-69-74(63,64)68-25-33-31(53-54-46)21-38(71-33)56-23-29(2)42(59)52-45(56)62/h19-20,23,27-28,30-34,37-39H,3-18,21-22,24-26H2,1-2H3,(H,63,64)(H,65,66)(H,47,48,60)(H,52,59,62)(H,50,51,58,61).

What are the key properties of [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1093.04 g/mol, XLogP of 6.22, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).