[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C55H54FN14O14P2+ — CID 155034217

About [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155034217) has the molecular formula C55H54FN14O14P2+ and a molecular weight of 1216.07 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155034217
• Molecular Formula: C55H54FN14O14P2+
• Molecular Weight: 1216.07 g/mol
• Exact Mass: 1215.34
• IUPAC Name: [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[P+](=O)O)[C@@H]3N=[N+]=[N-])[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H53FN14O14P2/c1-31(2)49(71)65-54-64-48-43(51(73)66-54)62-30-70(48)52-44(40(56)38(81-52)26-78-55(33-14-9-6-10-15-33,34-16-20-36(76-3)21-17-34)35-18-22-37(77-4)23-19-35)84-86(79-25-11-24-57)80-27-39-41(67-68-58)45(83-85(74)75)53(82-39)69-29-61-42-46(59-28-60-47(42)69)63-50(72)32-12-7-5-8-13-32/h5-10,12-23,28-31,38-41,44-45,52-53H,11,25-27H2,1-4H3,(H3-,59,60,63,64,65,66,71,72,73,74,75)/p+1/t38-,39-,40-,41-,44-,45-,52-,53-,86?/m1/s1
• InChIKey: JNWXLUJMPXNCPT-ZULMIYRCSA-O
• XLogP: 8.24
• TPSA: 358.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.07
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 155034217) is [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[P+](=O)O)[C@@H]3N=[N+]=[N-])[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is JNWXLUJMPXNCPT-ZULMIYRCSA-O. The full InChI is InChI=1S/C55H53FN14O14P2/c1-31(2)49(71)65-54-64-48-43(51(73)66-54)62-30-70(48)52-44(40(56)38(81-52)26-78-55(33-14-9-6-10-15-33,34-16-20-36(76-3)21-17-34)35-18-22-37(77-4)23-19-35)84-86(79-25-11-24-57)80-27-39-41(67-68-58)45(83-85(74)75)53(82-39)69-29-61-42-46(59-28-60-47(42)69)63-50(72)32-12-7-5-8-13-32/h5-10,12-23,28-31,38-41,44-45,52-53H,11,25-27H2,1-4H3,(H3-,59,60,63,64,65,66,71,72,73,74,75)/p+1/t38-,39-,40-,41-,44-,45-,52-,53-,86?/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1216.07 g/mol, XLogP of 8.24, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155034217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).