[3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate

C41H71N10O27P5 — CID 163714271

About [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate

[3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 163714271) has the molecular formula C41H71N10O27P5 and a molecular weight of 1290.93 g/mol. Its IUPAC name is [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 163714271
• Molecular Formula: C41H71N10O27P5
• Molecular Weight: 1290.93 g/mol
• Exact Mass: 1290.32
• IUPAC Name: [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate
• SMILES: CC(=O)NCCCOP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1CNCC(N=[N+]=[N-])OC1CC(c2nc3ncnc(N)c3[nH]2)OC1COP(=O)(O)O
• InChI: InChI=1S/C41H71N10O27P5/c1-21-9-27(32(69-21)14-44-15-37(50-51-43)74-26-13-31(73-33(26)16-65-79(53,54)55)40-48-38-39(42)46-20-47-41(38)49-40)75-81(58,59)66-18-35-29(11-23(3)71-35)77-83(62,63)68-19-36-30(12-24(4)72-36)78-82(60,61)67-17-34-28(10-22(2)70-34)76-80(56,57)64-8-6-7-45-25(5)52/h20-24,26-37,44H,6-19H2,1-5H3,(H,45,52)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,53,54,55)(H3,42,46,47,48,49)
• InChIKey: DTEXAMVRMQWWGC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 515.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.93
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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 [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate (CID 163714271) is [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate is CC(=O)NCCCOP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1COP(=O)(O)OC1CC(C)OC1CNCC(N=[N+]=[N-])OC1CC(c2nc3ncnc(N)c3[nH]2)OC1COP(=O)(O)O.

What is the InChIKey of [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate?

The InChIKey is DTEXAMVRMQWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N10O27P5/c1-21-9-27(32(69-21)14-44-15-37(50-51-43)74-26-13-31(73-33(26)16-65-79(53,54)55)40-48-38-39(42)46-20-47-41(38)49-40)75-81(58,59)66-18-35-29(11-23(3)71-35)77-83(62,63)68-19-36-30(12-24(4)72-36)78-82(60,61)67-17-34-28(10-22(2)70-34)76-80(56,57)64-8-6-7-45-25(5)52/h20-24,26-37,44H,6-19H2,1-5H3,(H,45,52)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,53,54,55)(H3,42,46,47,48,49).

What are the key properties of [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate?

[3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 1290.93 g/mol, XLogP of 2.73, 33 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 163714271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).