[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate

C32H60N5O12P3 — CID 176513969

About [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate

[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate (PubChem CID 176513969) has the molecular formula C32H60N5O12P3 and a molecular weight of 799.78 g/mol. Its IUPAC name is [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
• PubChem CID: 176513969
• Molecular Formula: C32H60N5O12P3
• Molecular Weight: 799.78 g/mol
• Exact Mass: 799.35
• IUPAC Name: [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
• InChI: InChI=1S/C32H60N5O12P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-50(40,45-22-7-5-2)48-52(43,44)49-51(41,42)46-26-29-28(35-36-33)24-30(47-29)37-25-27(3)31(38)34-32(37)39/h25,28-30H,4-24,26H2,1-3H3,(H,41,42)(H,43,44)(H,34,38,39)/t28?,29-,30-,50?/m1/s1
• InChIKey: RMOBSNZSMVLWSC-GZSPQZRXSA-N
• XLogP: 9.33
• TPSA: 241.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.78
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate (CID 176513969) is [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].

What is the InChIKey of [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?

The InChIKey is RMOBSNZSMVLWSC-GZSPQZRXSA-N. The full InChI is InChI=1S/C32H60N5O12P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-50(40,45-22-7-5-2)48-52(43,44)49-51(41,42)46-26-29-28(35-36-33)24-30(47-29)37-25-27(3)31(38)34-32(37)39/h25,28-30H,4-24,26H2,1-3H3,(H,41,42)(H,43,44)(H,34,38,39)/t28?,29-,30-,50?/m1/s1.

What are the key properties of [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?

[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate has a molecular weight of 799.78 g/mol, XLogP of 9.33, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 176513969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).