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

C66H105N15O24P4S2 — CID 88910059

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

[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid (PubChem CID 88910059) has the molecular formula C66H105N15O24P4S2 and a molecular weight of 1680.68 g/mol. Its IUPAC name is [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid
• PubChem CID: 88910059
• Molecular Formula: C66H105N15O24P4S2
• Molecular Weight: 1680.68 g/mol
• Exact Mass: 1679.58
• IUPAC Name: [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(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(OP(=O)(O)SCCOC(=O)CCCCCCCCCCCCC)[C@H](n3cnc5c(N)ncnc53)O4)[C@H]2O)[C@@H]1OC
• InChI: InChI=1S/C66H105N15O24P4S2/c1-4-6-8-10-12-14-16-18-20-22-24-27-46(82)94-31-33-110-108(89,90)98-36-45-52(93-3)54(64(101-45)80-42-77-49-58(68)71-39-74-61(49)80)104-106(85,86)97-35-44-51(84)53(63(100-44)79-41-76-48-57(67)70-38-73-60(48)79)103-107(87,88)99-37-66-29-26-30-96-56(66)55(65(102-66)81-43-78-50-59(69)72-40-75-62(50)81)105-109(91,92)111-34-32-95-47(83)28-25-23-21-19-17-15-13-11-9-7-5-2/h38-45,51-56,63-65,84H,4-37H2,1-3H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,67,70,73)(H2,68,71,74)(H2,69,72,75)/t44-,45-,51+,52-,53?,54?,55?,56-,63-,64-,65-,66-/m1/s1
• InChIKey: DDDKRSYMUATVED-YMNHLWHNSA-N
• XLogP: 10.43
• TPSA: 532.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 51
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.68
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

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

The IUPAC name of [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid (CID 88910059) is [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid.

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

The canonical SMILES for [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(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(OP(=O)(O)SCCOC(=O)CCCCCCCCCCCCC)[C@H](n3cnc5c(N)ncnc53)O4)[C@H]2O)[C@@H]1OC.

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

The InChIKey is DDDKRSYMUATVED-YMNHLWHNSA-N. The full InChI is InChI=1S/C66H105N15O24P4S2/c1-4-6-8-10-12-14-16-18-20-22-24-27-46(82)94-31-33-110-108(89,90)98-36-45-52(93-3)54(64(101-45)80-42-77-49-58(68)71-39-74-61(49)80)104-106(85,86)97-35-44-51(84)53(63(100-44)79-41-76-48-57(67)70-38-73-60(48)79)103-107(87,88)99-37-66-29-26-30-96-56(66)55(65(102-66)81-43-78-50-59(69)72-40-75-62(50)81)105-109(91,92)111-34-32-95-47(83)28-25-23-21-19-17-15-13-11-9-7-5-2/h38-45,51-56,63-65,84H,4-37H2,1-3H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,67,70,73)(H2,68,71,74)(H2,69,72,75)/t44-,45-,51+,52-,53?,54?,55?,56-,63-,64-,65-,66-/m1/s1.

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

[(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid has a molecular weight of 1680.68 g/mol, XLogP of 10.43, 51 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-tetradecanoyloxyethylsulfanyl)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-3-yl]oxy-(2-tetradecanoyloxyethylsulfanyl)phosphinic acid is sourced from PubChem (CID 88910059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).