[(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate

C89H98N10O23P2 — CID 153317737

About [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate

[(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 153317737) has the molecular formula C89H98N10O23P2 and a molecular weight of 1737.76 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate
• PubChem CID: 153317737
• Molecular Formula: C89H98N10O23P2
• Molecular Weight: 1737.76 g/mol
• Exact Mass: 1736.63
• IUPAC Name: [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate
• SMILES: [C-]#[N+]CCOP(=O)(OCCC#N)OC[C@H]1O[C@H](OCCCC(=O)NCCOCCOCO[C@@H]2[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C89H98N10O23P2/c1-61(2)99(62(3)4)123(113-50-24-45-90)122-77-72(56-112-89(67-34-21-12-22-35-67,68-37-41-70(106-6)42-38-68)69-39-43-71(107-7)44-40-69)117-84(98-59-96-75-81(94-58-95-82(75)98)97-83(101)63-26-13-8-14-27-63)79(77)111-60-109-55-54-108-52-48-93-74(100)36-23-49-110-88-80(121-87(104)66-32-19-11-20-33-66)78(120-86(103)65-30-17-10-18-31-65)76(119-85(102)64-28-15-9-16-29-64)73(118-88)57-116-124(105,114-51-25-46-91)115-53-47-92-5/h8-22,26-35,37-44,58-59,61-62,72-73,76-80,84,88H,23-25,36,47-57,60H2,1-4,6-7H3,(H,93,100)(H,94,95,97,101)/t72-,73-,76-,77-,78?,79-,80?,84-,88+,123?,124?/m1/s1
• InChIKey: ORLCGADWKDRHNQ-ZBOQFTRPSA-N
• XLogP: 13.34
• TPSA: 382.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.76
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate (CID 153317737) is [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate is [C-]#[N+]CCOP(=O)(OCCC#N)OC[C@H]1O[C@H](OCCCC(=O)NCCOCCOCO[C@@H]2[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate?

The InChIKey is ORLCGADWKDRHNQ-ZBOQFTRPSA-N. The full InChI is InChI=1S/C89H98N10O23P2/c1-61(2)99(62(3)4)123(113-50-24-45-90)122-77-72(56-112-89(67-34-21-12-22-35-67,68-37-41-70(106-6)42-38-68)69-39-43-71(107-7)44-40-69)117-84(98-59-96-75-81(94-58-95-82(75)98)97-83(101)63-26-13-8-14-27-63)79(77)111-60-109-55-54-108-52-48-93-74(100)36-23-49-110-88-80(121-87(104)66-32-19-11-20-33-66)78(120-86(103)65-30-17-10-18-31-65)76(119-85(102)64-28-15-9-16-29-64)73(118-88)57-116-124(105,114-51-25-46-91)115-53-47-92-5/h8-22,26-35,37-44,58-59,61-62,72-73,76-80,84,88H,23-25,36,47-57,60H2,1-4,6-7H3,(H,93,100)(H,94,95,97,101)/t72-,73-,76-,77-,78?,79-,80?,84-,88+,123?,124?/m1/s1.

What are the key properties of [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate?

[(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1737.76 g/mol, XLogP of 13.34, 48 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 153317737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).