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

C39H79N10O18P3S — CID 172897767

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

triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 172897767) has the molecular formula C39H79N10O18P3S and a molecular weight of 1101.10 g/mol. Its IUPAC name is triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 172897767
• Molecular Formula: C39H79N10O18P3S
• Molecular Weight: 1101.10 g/mol
• Exact Mass: 1100.45
• IUPAC Name: triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C39H70N7O18P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46;;;/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55);3*1H3/t27?,28-,31-,32-,33+,37-;;;/m1.../s1
• InChIKey: XZWPJHHEPKQQFP-JFLWCWORSA-N
• XLogP: 3.13
• TPSA: 501.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.10
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 172897767) is triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.[NH4+].[NH4+].[NH4+].

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

The InChIKey is XZWPJHHEPKQQFP-JFLWCWORSA-N. The full InChI is InChI=1S/C39H70N7O18P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46;;;/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55);3*1H3/t27?,28-,31-,32-,33+,37-;;;/m1.../s1.

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

triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 1101.10 g/mol, XLogP of 3.13, 35 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 172897767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).