(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol

C55H56N11O9P — CID 101140623

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol (PubChem CID 101140623) has the molecular formula C55H56N11O9P and a molecular weight of 1046.09 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol
• PubChem CID: 101140623
• Molecular Formula: C55H56N11O9P
• Molecular Weight: 1046.09 g/mol
• Exact Mass: 1045.40
• IUPAC Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)N(Cc2ccccc2)Cc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H56N11O9P/c1-69-41-22-18-39(19-23-41)55(38-16-10-5-11-17-38,40-20-24-42(70-2)25-21-40)71-30-46-44(27-48(74-46)66-35-63-50-52(57)59-33-61-54(50)66)75-76(68,64(28-36-12-6-3-7-13-36)29-37-14-8-4-9-15-37)72-31-45-43(67)26-47(73-45)65-34-62-49-51(56)58-32-60-53(49)65/h3-25,32-35,43-48,67H,26-31H2,1-2H3,(H2,56,58,60)(H2,57,59,61)/t43-,44-,45+,46+,47+,48+,76?/m0/s1
• InChIKey: XRNYQAKOHSGRFU-RHEUGURHSA-N
• XLogP: 8.00
• TPSA: 244.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.09
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol (CID 101140623) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)N(Cc2ccccc2)Cc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol?

The InChIKey is XRNYQAKOHSGRFU-RHEUGURHSA-N. The full InChI is InChI=1S/C55H56N11O9P/c1-69-41-22-18-39(19-23-41)55(38-16-10-5-11-17-38,40-20-24-42(70-2)25-21-40)71-30-46-44(27-48(74-46)66-35-63-50-52(57)59-33-61-54(50)66)75-76(68,64(28-36-12-6-3-7-13-36)29-37-14-8-4-9-15-37)72-31-45-43(67)26-47(73-45)65-34-62-49-51(56)58-32-60-53(49)65/h3-25,32-35,43-48,67H,26-31H2,1-2H3,(H2,56,58,60)(H2,57,59,61)/t43-,44-,45+,46+,47+,48+,76?/m0/s1.

What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol?

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol has a molecular weight of 1046.09 g/mol, XLogP of 8.00, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 101140623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).