N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

C95H127N29O22P4Si — CID 165065067

About N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 165065067) has the molecular formula C95H127N29O22P4Si and a molecular weight of 2179.22 g/mol. Its IUPAC name is N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 165065067
• Molecular Formula: C95H127N29O22P4Si
• Molecular Weight: 2179.22 g/mol
• Exact Mass: 2177.84
• IUPAC Name: N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC[C@@H]1CN([P@@](=O)(OC[C@@H]2CN([P@@](=O)(OC[C@@H]3CN([P@@](=O)(OC[C@@H]4CN([P@@](=O)(OC[C@H]5O[C@@H](n6cnc7c6N=C(NC(=O)C(C)C)CC7=O)C[C@@H]5O[Si](C)(C)C(C)(C)C)N(C)C)C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O4)N(C)C)C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O3)N(C)C)C[C@H](n3cnc4c3N=C(NC(=O)C(C)C)CC4=O)O2)N(C)C)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
• InChI: InChI=1S/C95H127N29O22P4Si/c1-19-63-40-116(45-76(141-63)122-56-102-81-83(96-52-98-85(81)122)110-92(130)61-31-25-21-26-32-61)147(133,112(9)10)137-50-66-42-118(47-78(144-66)124-55-101-80-68(126)38-73(105-88(80)124)108-90(128)59(4)5)149(135,114(13)14)138-48-64-41-117(44-75(142-64)120-36-35-71(109-94(120)132)106-91(129)60-29-23-20-24-30-60)148(134,113(11)12)139-49-65-43-119(46-77(143-65)123-57-103-82-84(97-53-99-86(82)123)111-93(131)62-33-27-22-28-34-62)150(136,115(15)16)140-51-70-69(146-151(17,18)95(6,7)8)39-74(145-70)121-54-100-79-67(125)37-72(104-87(79)121)107-89(127)58(2)3/h20-36,52-59,63-66,69-70,74-78H,19,37-51H2,1-18H3,(H,104,107,127)(H,105,108,128)(H,96,98,110,130)(H,97,99,111,131)(H,106,109,129,132)/t63-,64+,65+,66+,69+,70-,74-,75-,76-,77-,78-,147+,148+,149+,150+/m1/s1
• InChIKey: LONCDFWGZCBQES-IPRURHAQSA-N
• XLogP: 10.88
• TPSA: 548.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.22
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 165065067) is N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC[C@@H]1CN([P@@](=O)(OC[C@@H]2CN([P@@](=O)(OC[C@@H]3CN([P@@](=O)(OC[C@@H]4CN([P@@](=O)(OC[C@H]5O[C@@H](n6cnc7c6N=C(NC(=O)C(C)C)CC7=O)C[C@@H]5O[Si](C)(C)C(C)(C)C)N(C)C)C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O4)N(C)C)C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O3)N(C)C)C[C@H](n3cnc4c3N=C(NC(=O)C(C)C)CC4=O)O2)N(C)C)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.

What is the InChIKey of N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is LONCDFWGZCBQES-IPRURHAQSA-N. The full InChI is InChI=1S/C95H127N29O22P4Si/c1-19-63-40-116(45-76(141-63)122-56-102-81-83(96-52-98-85(81)122)110-92(130)61-31-25-21-26-32-61)147(133,112(9)10)137-50-66-42-118(47-78(144-66)124-55-101-80-68(126)38-73(105-88(80)124)108-90(128)59(4)5)149(135,114(13)14)138-48-64-41-117(44-75(142-64)120-36-35-71(109-94(120)132)106-91(129)60-29-23-20-24-30-60)148(134,113(11)12)139-49-65-43-119(46-77(143-65)123-57-103-82-84(97-53-99-86(82)123)111-93(131)62-33-27-22-28-34-62)150(136,115(15)16)140-51-70-69(146-151(17,18)95(6,7)8)39-74(145-70)121-54-100-79-67(125)37-72(104-87(79)121)107-89(127)58(2)3/h20-36,52-59,63-66,69-70,74-78H,19,37-51H2,1-18H3,(H,104,107,127)(H,105,108,128)(H,96,98,110,130)(H,97,99,111,131)(H,106,109,129,132)/t63-,64+,65+,66+,69+,70-,74-,75-,76-,77-,78-,147+,148+,149+,150+/m1/s1.

What are the key properties of N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 2179.22 g/mol, XLogP of 10.88, 36 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,6S)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[(2S,6R)-2-[[[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-ethylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-[5-(2-methylpropanoylamino)-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 165065067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).