N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C52H61N8O12P — CID 136693572

About N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 136693572) has the molecular formula C52H61N8O12P and a molecular weight of 1021.08 g/mol. Its IUPAC name is N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 136693572
• Molecular Formula: C52H61N8O12P
• Molecular Weight: 1021.08 g/mol
• Exact Mass: 1020.41
• IUPAC Name: N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](OCOCc3ccccc3[N+](=O)[O-])[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H61N8O12P/c1-33(2)48(61)56-51-55-47-44(49(62)57-51)54-31-58(47)50-46(68-32-67-29-36-15-12-13-18-42(36)60(63)64)45(72-73(70-28-14-27-53)59(34(3)4)35(5)6)43(71-50)30-69-52(37-16-10-9-11-17-37,38-19-23-40(65-7)24-20-38)39-21-25-41(66-8)26-22-39/h9-13,15-26,31,33-35,43,45-46,50H,14,28-30,32H2,1-8H3,(H2,55,56,57,61,62)/t43-,45-,46-,50-,73?/m0/s1
• InChIKey: KDJXEMNTFJNWRN-JJMWSKMWSA-N
• XLogP: 8.77
• TPSA: 236.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.08
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 136693572) is N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](OCOCc3ccccc3[N+](=O)[O-])[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is KDJXEMNTFJNWRN-JJMWSKMWSA-N. The full InChI is InChI=1S/C52H61N8O12P/c1-33(2)48(61)56-51-55-47-44(49(62)57-51)54-31-58(47)50-46(68-32-67-29-36-15-12-13-18-42(36)60(63)64)45(72-73(70-28-14-27-53)59(34(3)4)35(5)6)43(71-50)30-69-52(37-16-10-9-11-17-37,38-19-23-40(65-7)24-20-38)39-21-25-41(66-8)26-22-39/h9-13,15-26,31,33-35,43,45-46,50H,14,28-30,32H2,1-8H3,(H2,55,56,57,61,62)/t43-,45-,46-,50-,73?/m0/s1.

What are the key properties of N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1021.08 g/mol, XLogP of 8.77, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136693572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).