N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C42H42N7O8P — CID 71744262

About N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 71744262) has the molecular formula C42H42N7O8P and a molecular weight of 803.81 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 71744262
• Molecular Formula: C42H42N7O8P
• Molecular Weight: 803.81 g/mol
• Exact Mass: 803.28
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H42N7O8P/c1-51-32-19-15-30(16-20-32)42(29-13-8-5-9-14-29,31-17-21-33(52-2)22-18-31)54-25-34-36(57-58(44)55-24-10-23-43)37(53-3)41(56-34)49-27-47-35-38(45-26-46-39(35)49)48-40(50)28-11-6-4-7-12-28/h4-9,11-22,26-27,34,36-37,41H,10,24-25,44H2,1-3H3,(H,45,46,48,50)/t34-,36-,37-,41-,58?/m1/s1
• InChIKey: UHQREENHIBDNNW-BSQJSOGMSA-N
• XLogP: 6.52
• TPSA: 187.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 71744262) is N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is UHQREENHIBDNNW-BSQJSOGMSA-N. The full InChI is InChI=1S/C42H42N7O8P/c1-51-32-19-15-30(16-20-32)42(29-13-8-5-9-14-29,31-17-21-33(52-2)22-18-31)54-25-34-36(57-58(44)55-24-10-23-43)37(53-3)41(56-34)49-27-47-35-38(45-26-46-39(35)49)48-40(50)28-11-6-4-7-12-28/h4-9,11-22,26-27,34,36-37,41H,10,24-25,44H2,1-3H3,(H,45,46,48,50)/t34-,36-,37-,41-,58?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 803.81 g/mol, XLogP of 6.52, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 71744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).