[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate

C74H75N4O18P — CID 23420921

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 23420921) has the molecular formula C74H75N4O18P and a molecular weight of 1339.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 23420921
• Molecular Formula: C74H75N4O18P
• Molecular Weight: 1339.40 g/mol
• Exact Mass: 1338.48
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CO[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C74H75N4O18P/c1-48(2)78(49(3)4)97(90-42-22-41-75)96-60-43-63(91-61(60)47-89-74(55-31-20-11-21-32-55,56-33-37-58(85-5)38-34-56)57-35-39-59(86-6)40-36-57)77-44-54(67(79)76-73(77)84)45-88-72-66(95-71(83)53-29-18-10-19-30-53)65(94-70(82)52-27-16-9-17-28-52)64(93-69(81)51-25-14-8-15-26-51)62(92-72)46-87-68(80)50-23-12-7-13-24-50/h7-21,23-40,44,48-49,60-66,72H,22,42-43,45-47H2,1-6H3,(H,76,79,84)/t60-,61+,62+,63+,64+,65-,66+,72+,97?/m0/s1
• InChIKey: TUBRMOXGRRQJCA-WBNJJCNTSA-N
• XLogP: 11.29
• TPSA: 260.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.40
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate (CID 23420921) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CO[C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate?

The InChIKey is TUBRMOXGRRQJCA-WBNJJCNTSA-N. The full InChI is InChI=1S/C74H75N4O18P/c1-48(2)78(49(3)4)97(90-42-22-41-75)96-60-43-63(91-61(60)47-89-74(55-31-20-11-21-32-55,56-33-37-58(85-5)38-34-56)57-35-39-59(86-6)40-36-57)77-44-54(67(79)76-73(77)84)45-88-72-66(95-71(83)53-29-18-10-19-30-53)65(94-70(82)52-27-16-9-17-28-52)64(93-69(81)51-25-14-8-15-26-51)62(92-72)46-87-68(80)50-23-12-7-13-24-50/h7-21,23-40,44,48-49,60-66,72H,22,42-43,45-47H2,1-6H3,(H,76,79,84)/t60-,61+,62+,63+,64+,65-,66+,72+,97?/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1339.40 g/mol, XLogP of 11.29, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 23420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).