1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate

C52H97N5O15P2S2 — CID 174062748

About 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate

1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate (PubChem CID 174062748) has the molecular formula C52H97N5O15P2S2 and a molecular weight of 1158.45 g/mol. Its IUPAC name is 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate.

Molecular Properties

• Compound Name: 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate
• PubChem CID: 174062748
• Molecular Formula: C52H97N5O15P2S2
• Molecular Weight: 1158.45 g/mol
• Exact Mass: 1157.59
• IUPAC Name: 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate
• SMILES: CCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCC)OC(=O)NCCCCCCOP(O)(=S)OCC(O)COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COC
• InChI: InChI=1S/C52H97N5O15P2S2/c1-5-7-9-11-13-15-17-19-21-23-27-31-47(59)54-36-44(37-55-48(60)32-28-24-22-20-18-16-14-12-10-8-6-2)70-52(63)53-33-29-25-26-30-34-67-73(64,75)68-39-43(58)40-69-74(65,76)72-45-35-49(71-46(45)41-66-4)57-38-42(3)50(61)56-51(57)62/h38,43-46,49,58H,5-37,39-41H2,1-4H3,(H,53,63)(H,54,59)(H,55,60)(H,64,75)(H,65,76)(H,56,61,62)
• InChIKey: RMDRBZYKMRDNKZ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 264.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.45
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate?

The IUPAC name of 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate (CID 174062748) is 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate.

What is the SMILES notation for 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate?

The canonical SMILES for 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate is CCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCC)OC(=O)NCCCCCCOP(O)(=S)OCC(O)COP(=O)(S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COC.

What is the InChIKey of 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate?

The InChIKey is RMDRBZYKMRDNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H97N5O15P2S2/c1-5-7-9-11-13-15-17-19-21-23-27-31-47(59)54-36-44(37-55-48(60)32-28-24-22-20-18-16-14-12-10-8-6-2)70-52(63)53-33-29-25-26-30-34-67-73(64,75)68-39-43(58)40-69-74(65,76)72-45-35-49(71-46(45)41-66-4)57-38-42(3)50(61)56-51(57)62/h38,43-46,49,58H,5-37,39-41H2,1-4H3,(H,53,63)(H,54,59)(H,55,60)(H,64,75)(H,65,76)(H,56,61,62).

What are the key properties of 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate?

1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate has a molecular weight of 1158.45 g/mol, XLogP of 10.12, 48 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate is sourced from PubChem (CID 174062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).