N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide

C28H42N11O9PS — CID 174011993

About N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide

N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide (PubChem CID 174011993) has the molecular formula C28H42N11O9PS and a molecular weight of 739.75 g/mol. Its IUPAC name is N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide
• PubChem CID: 174011993
• Molecular Formula: C28H42N11O9PS
• Molecular Weight: 739.75 g/mol
• Exact Mass: 739.26
• IUPAC Name: N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide
• SMILES: CCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(NS(=O)(=O)C(C)C)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COC(C)C
• InChI: InChI=1S/C28H42N11O9PS/c1-6-43-17-7-21(38-13-35-23-25(29)31-11-33-27(23)38)47-20(17)10-45-49(40,37-50(41,42)16(4)5)48-18-8-22(46-19(18)9-44-15(2)3)39-14-36-24-26(30)32-12-34-28(24)39/h11-22H,6-10H2,1-5H3,(H,37,40)(H2,29,31,33)(H2,30,32,34)/t17-,18-,19?,20?,21-,22-,49?/m1/s1
• InChIKey: VRAXHDQQXGNYHY-BWGSIWCESA-N
• XLogP: 2.07
• TPSA: 257.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide?

The IUPAC name of N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide (CID 174011993) is N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide.

What is the SMILES notation for N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide?

The canonical SMILES for N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide is CCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(NS(=O)(=O)C(C)C)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COC(C)C.

What is the InChIKey of N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide?

The InChIKey is VRAXHDQQXGNYHY-BWGSIWCESA-N. The full InChI is InChI=1S/C28H42N11O9PS/c1-6-43-17-7-21(38-13-35-23-25(29)31-11-33-27(23)38)47-20(17)10-45-49(40,37-50(41,42)16(4)5)48-18-8-22(46-19(18)9-44-15(2)3)39-14-36-24-26(30)32-12-34-28(24)39/h11-22H,6-10H2,1-5H3,(H,37,40)(H2,29,31,33)(H2,30,32,34)/t17-,18-,19?,20?,21-,22-,49?/m1/s1.

What are the key properties of N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide?

N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide has a molecular weight of 739.75 g/mol, XLogP of 2.07, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide is sourced from PubChem (CID 174011993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).