[(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid

C39H54IN15O22P4S — CID 89105912

About [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid

[(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid (PubChem CID 89105912) has the molecular formula C39H54IN15O22P4S and a molecular weight of 1367.81 g/mol. Its IUPAC name is [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid
• PubChem CID: 89105912
• Molecular Formula: C39H54IN15O22P4S
• Molecular Weight: 1367.81 g/mol
• Exact Mass: 1367.13
• IUPAC Name: [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid
• SMILES: CCCSP(=O)(O)OC1C2OCCC[C@]2(COP(=O)(O)OC2C(O)[C@@H](COP(=O)(O)OC3C(OCI)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C39H54IN15O22P4S/c1-2-8-82-81(64,65)77-28-29-39(4-3-6-66-29,74-38(28)55-18-52-23-32(43)46-15-49-35(23)55)11-71-80(62,63)75-26-24(57)19(72-36(26)53-16-50-21-30(41)44-13-47-33(21)53)9-70-79(60,61)76-27-25(67-12-40)20(10-69-78(58,59)68-7-5-56)73-37(27)54-17-51-22-31(42)45-14-48-34(22)54/h13-20,24-29,36-38,56-57H,2-12H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,41,44,47)(H2,42,45,48)(H2,43,46,49)/t19-,20-,24?,25?,26?,27?,28?,29?,36-,37-,38-,39-/m1/s1
• InChIKey: HCZYEWSEXPDOFZ-XZMFMBHNSA-N
• XLogP: 1.39
• TPSA: 509.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.81
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid?

The IUPAC name of [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid (CID 89105912) is [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid.

What is the SMILES notation for [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid?

The canonical SMILES for [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid is CCCSP(=O)(O)OC1C2OCCC[C@]2(COP(=O)(O)OC2C(O)[C@@H](COP(=O)(O)OC3C(OCI)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid?

The InChIKey is HCZYEWSEXPDOFZ-XZMFMBHNSA-N. The full InChI is InChI=1S/C39H54IN15O22P4S/c1-2-8-82-81(64,65)77-28-29-39(4-3-6-66-29,74-38(28)55-18-52-23-32(43)46-15-49-35(23)55)11-71-80(62,63)75-26-24(57)19(72-36(26)53-16-50-21-30(41)44-13-47-33(21)53)9-70-79(60,61)76-27-25(67-12-40)20(10-69-78(58,59)68-7-5-56)73-37(27)54-17-51-22-31(42)45-14-48-34(22)54/h13-20,24-29,36-38,56-57H,2-12H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,41,44,47)(H2,42,45,48)(H2,43,46,49)/t19-,20-,24?,25?,26?,27?,28?,29?,36-,37-,38-,39-/m1/s1.

What are the key properties of [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid?

[(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid has a molecular weight of 1367.81 g/mol, XLogP of 1.39, 26 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,7aR)-2-(6-aminopurin-9-yl)-7a-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-(iodomethoxy)oxolan-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-propylsulfanylphosphinic acid is sourced from PubChem (CID 89105912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).