N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C72H80N10O14S2Si — CID 100937071

About N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 100937071) has the molecular formula C72H80N10O14S2Si and a molecular weight of 1401.71 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 100937071
• Molecular Formula: C72H80N10O14S2Si
• Molecular Weight: 1401.71 g/mol
• Exact Mass: 1400.51
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OCSC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OCSC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C72H80N10O14S2Si/c1-45-37-81(70(87)79-66(45)83)61-35-54(91-44-98-40-58-55(96-99(7,8)71(2,3)4)36-62(95-58)82-42-75-63-64(73-41-74-65(63)82)78-68(85)47-20-14-10-15-21-47)57(94-61)39-97-43-90-53-34-60(80-33-32-59(77-69(80)86)76-67(84)46-18-12-9-13-19-46)93-56(53)38-92-72(48-22-16-11-17-23-48,49-24-28-51(88-5)29-25-49)50-26-30-52(89-6)31-27-50/h9-33,37,41-42,53-58,60-62H,34-36,38-40,43-44H2,1-8H3,(H,79,83,87)(H,73,74,78,85)(H,76,77,84,86)/t53-,54-,55-,56+,57+,58+,60+,61+,62+/m0/s1
• InChIKey: VBNMHJQDVFJVRC-DNJIKFJOSA-N
• XLogP: 10.88
• TPSA: 274.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.71
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 100937071) is N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OCSC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OCSC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is VBNMHJQDVFJVRC-DNJIKFJOSA-N. The full InChI is InChI=1S/C72H80N10O14S2Si/c1-45-37-81(70(87)79-66(45)83)61-35-54(91-44-98-40-58-55(96-99(7,8)71(2,3)4)36-62(95-58)82-42-75-63-64(73-41-74-65(63)82)78-68(85)47-20-14-10-15-21-47)57(94-61)39-97-43-90-53-34-60(80-33-32-59(77-69(80)86)76-67(84)46-18-12-9-13-19-46)93-56(53)38-92-72(48-22-16-11-17-23-48,49-24-28-51(88-5)29-25-49)50-26-30-52(89-6)31-27-50/h9-33,37,41-42,53-58,60-62H,34-36,38-40,43-44H2,1-8H3,(H,79,83,87)(H,73,74,78,85)(H,76,77,84,86)/t53-,54-,55-,56+,57+,58+,60+,61+,62+/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1401.71 g/mol, XLogP of 10.88, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 100937071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).