[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate

C55H56N10O17 — CID 11136951

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate (PubChem CID 11136951) has the molecular formula C55H56N10O17 and a molecular weight of 1129.11 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate
• PubChem CID: 11136951
• Molecular Formula: C55H56N10O17
• Molecular Weight: 1129.11 g/mol
• Exact Mass: 1128.38
• IUPAC Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate
• SMILES: COCC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COCO[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(=O)c1ccccc1
• InChI: InChI=1S/C55H56N10O17/c1-32-23-64(55(72)62-50(32)67)44-21-36(77-31-75-25-40-38(82-46(66)27-73-2)22-45(80-40)65-29-58-47-48(56-28-57-49(47)65)61-52(69)34-14-8-4-9-15-34)39(79-44)24-74-30-78-37-20-43(81-41(37)26-76-53(70)35-16-10-5-11-17-35)63-19-18-42(60-54(63)71)59-51(68)33-12-6-3-7-13-33/h3-19,23,28-29,36-41,43-45H,20-22,24-27,30-31H2,1-2H3,(H,62,67,72)(H,56,57,61,69)(H,59,60,68,71)/t36-,37-,38-,39+,40+,41+,43+,44+,45+/m0/s1
• InChIKey: KKVLBKFWWCPTDN-SFEBLOOQSA-N
• XLogP: 3.44
• TPSA: 317.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.11
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate (CID 11136951) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate is COCC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COCO[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate?

The InChIKey is KKVLBKFWWCPTDN-SFEBLOOQSA-N. The full InChI is InChI=1S/C55H56N10O17/c1-32-23-64(55(72)62-50(32)67)44-21-36(77-31-75-25-40-38(82-46(66)27-73-2)22-45(80-40)65-29-58-47-48(56-28-57-49(47)65)61-52(69)34-14-8-4-9-15-34)39(79-44)24-74-30-78-37-20-43(81-41(37)26-76-53(70)35-16-10-5-11-17-35)63-19-18-42(60-54(63)71)59-51(68)33-12-6-3-7-13-33/h3-19,23,28-29,36-41,43-45H,20-22,24-27,30-31H2,1-2H3,(H,62,67,72)(H,56,57,61,69)(H,59,60,68,71)/t36-,37-,38-,39+,40+,41+,43+,44+,45+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate?

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 1129.11 g/mol, XLogP of 3.44, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11136951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).