triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

C37H74N13O17P3S — CID 172946480

About triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (PubChem CID 172946480) has the molecular formula C37H74N13O17P3S and a molecular weight of 1098.06 g/mol. Its IUPAC name is triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 172946480
• Molecular Formula: C37H74N13O17P3S
• Molecular Weight: 1098.06 g/mol
• Exact Mass: 1097.43
• IUPAC Name: triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C37H65N10O17P3S.3H3N/c1-37(2,32(51)35(52)41-19-17-27(48)40-20-21-68-28(49)16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-45-46-39)23-61-67(58,59)64-66(56,57)60-22-26-31(63-65(53,54)55)30(50)36(62-26)47-25-44-29-33(38)42-24-43-34(29)47;;;/h24-26,30-32,36,50-51H,3-23H2,1-2H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,38,42,43)(H2,53,54,55);3*1H3/t26-,30?,31+,32+,36-;;;/m1.../s1
• InChIKey: IRKUQXJWDGYOIA-AUCFWDBISA-N
• XLogP: 3.67
• TPSA: 530.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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 triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (CID 172946480) is triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-].[NH4+].[NH4+].[NH4+].

What is the InChIKey of triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is IRKUQXJWDGYOIA-AUCFWDBISA-N. The full InChI is InChI=1S/C37H65N10O17P3S.3H3N/c1-37(2,32(51)35(52)41-19-17-27(48)40-20-21-68-28(49)16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-45-46-39)23-61-67(58,59)64-66(56,57)60-22-26-31(63-65(53,54)55)30(50)36(62-26)47-25-44-29-33(38)42-24-43-34(29)47;;;/h24-26,30-32,36,50-51H,3-23H2,1-2H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,38,42,43)(H2,53,54,55);3*1H3/t26-,30?,31+,32+,36-;;;/m1.../s1.

What are the key properties of triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 1098.06 g/mol, XLogP of 3.67, 35 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(16-azidohexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 172946480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).