[2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

C111H165N10O14P — CID 153328105

About [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

[2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328105) has the molecular formula C111H165N10O14P and a molecular weight of 1894.57 g/mol. Its IUPAC name is [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.

Molecular Properties

• Compound Name: [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
• PubChem CID: 153328105
• Molecular Formula: C111H165N10O14P
• Molecular Weight: 1894.57 g/mol
• Exact Mass: 1893.22
• IUPAC Name: [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)OCC2CN(P(=O)(OCC3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC(n4cnc5c(NC(=O)c6ccccc6)ncnc54)O3)N(C)C)CC(n3cc(C)c(=O)[nH]c3=O)O2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C111H165N10O14P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64-75-128-98-78-92(79-99(129-76-65-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)104(98)130-77-66-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)109(125)132-87-102(122)131-85-97-82-119(84-101(135-97)120-80-90(4)107(123)116-110(120)126)136(127,117(5)6)133-86-96-81-118(111(93-69-58-53-59-70-93,94-71-60-54-61-72-94)95-73-62-55-63-74-95)83-100(134-96)121-89-114-103-105(112-88-113-106(103)121)115-108(124)91-67-56-52-57-68-91/h52-63,67-74,78-80,88-89,96-97,100-101H,7-51,64-66,75-77,81-87H2,1-6H3,(H,116,123,126)(H,112,113,115,124)
• InChIKey: GOMRBUNIAAWJRN-UHFFFAOYSA-N
• XLogP: 26.34
• TPSA: 262.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 72
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.57
LogP ≤ 5	26.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?

The IUPAC name of [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (CID 153328105) is [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.

What is the SMILES notation for [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?

The canonical SMILES for [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)OCC2CN(P(=O)(OCC3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC(n4cnc5c(NC(=O)c6ccccc6)ncnc54)O3)N(C)C)CC(n3cc(C)c(=O)[nH]c3=O)O2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?

The InChIKey is GOMRBUNIAAWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H165N10O14P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64-75-128-98-78-92(79-99(129-76-65-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)104(98)130-77-66-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)109(125)132-87-102(122)131-85-97-82-119(84-101(135-97)120-80-90(4)107(123)116-110(120)126)136(127,117(5)6)133-86-96-81-118(111(93-69-58-53-59-70-93,94-71-60-54-61-72-94)95-73-62-55-63-74-95)83-100(134-96)121-89-114-103-105(112-88-113-106(103)121)115-108(124)91-67-56-52-57-68-91/h52-63,67-74,78-80,88-89,96-97,100-101H,7-51,64-66,75-77,81-87H2,1-6H3,(H,116,123,126)(H,112,113,115,124).

What are the key properties of [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?

[2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate has a molecular weight of 1894.57 g/mol, XLogP of 26.34, 72 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 153328105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).