[(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid

C50H74N15O20P3S — CID 59187705

About [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid

[(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid (PubChem CID 59187705) has the molecular formula C50H74N15O20P3S and a molecular weight of 1330.22 g/mol. Its IUPAC name is [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid
• PubChem CID: 59187705
• Molecular Formula: C50H74N15O20P3S
• Molecular Weight: 1330.22 g/mol
• Exact Mass: 1329.42
• IUPAC Name: [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid
• SMILES: CCCCCCCCCCCCCC(=O)OCCSP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(=O)(O)OC[C@]34CCCO[C@@H]3C(O)[C@H](n3cnc5c(N)ncnc53)O4)[C@H]2O)[C@H]1OC
• InChI: InChI=1S/C50H74N15O20P3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-31(66)76-18-19-89-88(73,74)79-21-30-37(75-2)39(49(82-30)65-28-62-34-43(53)56-25-59-46(34)65)85-86(69,70)78-20-29-35(67)38(48(81-29)64-27-61-33-42(52)55-24-58-45(33)64)84-87(71,72)80-22-50-16-14-17-77-40(50)36(68)47(83-50)63-26-60-32-41(51)54-23-57-44(32)63/h23-30,35-40,47-49,67-68H,3-22H2,1-2H3,(H,69,70)(H,71,72)(H,73,74)(H2,51,54,57)(H2,52,55,58)(H2,53,56,59)/t29-,30-,35+,36?,37+,38?,39?,40-,47-,48-,49-,50-/m1/s1
• InChIKey: PHKUGTSVFPCACY-CQGLCSDYSA-N
• XLogP: 4.33
• TPSA: 479.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.22
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid?

The IUPAC name of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid (CID 59187705) is [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid?

The canonical SMILES for [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid is CCCCCCCCCCCCCC(=O)OCCSP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(=O)(O)OC[C@]34CCCO[C@@H]3C(O)[C@H](n3cnc5c(N)ncnc53)O4)[C@H]2O)[C@H]1OC.

What is the InChIKey of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid?

The InChIKey is PHKUGTSVFPCACY-CQGLCSDYSA-N. The full InChI is InChI=1S/C50H74N15O20P3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-31(66)76-18-19-89-88(73,74)79-21-30-37(75-2)39(49(82-30)65-28-62-34-43(53)56-25-59-46(34)65)85-86(69,70)78-20-29-35(67)38(48(81-29)64-27-61-33-42(52)55-24-58-45(33)64)84-87(71,72)80-22-50-16-14-17-77-40(50)36(68)47(83-50)63-26-60-32-41(51)54-23-57-44(32)63/h23-30,35-40,47-49,67-68H,3-22H2,1-2H3,(H,69,70)(H,71,72)(H,73,74)(H2,51,54,57)(H2,52,55,58)(H2,53,56,59)/t29-,30-,35+,36?,37+,38?,39?,40-,47-,48-,49-,50-/m1/s1.

What are the key properties of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid?

[(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid has a molecular weight of 1330.22 g/mol, XLogP of 4.33, 33 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid is sourced from PubChem (CID 59187705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).