[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C78H98N36O36P8S7 — CID 22836105

About [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 22836105) has the molecular formula C78H98N36O36P8S7 and a molecular weight of 2588.12 g/mol. Its IUPAC name is [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 22836105
• Molecular Formula: C78H98N36O36P8S7
• Molecular Weight: 2588.12 g/mol
• Exact Mass: 2586.29
• IUPAC Name: [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ccn(C2CC(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(O)(=S)OC3CC(n4ccc(N)nc4=O)OC3COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C78H98N36O36P8S7/c79-49-1-3-107(77(116)105-49)52-6-34(44(138-52)16-131-157(126,164)149-39-11-57(113-31-103-63-69(85)91-25-97-75(63)113)143-48(39)20-134-155(124,162)146-36-8-54(139-42(36)14-128-151(118,119)120)110-28-100-60-66(82)88-22-94-72(60)110)144-153(122,160)132-18-46-38(10-56(141-46)112-30-102-62-68(84)90-24-96-74(62)112)148-156(125,163)130-15-43-35(7-53(137-43)108-4-2-50(80)106-78(108)117)145-154(123,161)133-19-47-40(12-58(142-47)114-32-104-64-70(86)92-26-98-76(64)114)150-158(127,165)135-17-45-37(9-55(140-45)111-29-101-61-67(83)89-23-95-73(61)111)147-152(121,159)129-13-41-33(115)5-51(136-41)109-27-99-59-65(81)87-21-93-71(59)109/h1-4,21-48,51-58,115H,5-20H2,(H,121,159)(H,122,160)(H,123,161)(H,124,162)(H,125,163)(H,126,164)(H,127,165)(H2,79,105,116)(H2,80,106,117)(H2,81,87,93)(H2,82,88,94)(H2,83,89,95)(H2,84,90,96)(H2,85,91,97)(H2,86,92,98)(H2,118,119,120)
• InChIKey: GTFINBYJNRIZSL-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 971.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 70
• Rotatable Bonds: 46
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2588.12
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	70

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 22836105) is [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is Nc1ccn(C2CC(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(O)(=S)OC3CC(n4ccc(N)nc4=O)OC3COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(O)(=S)OC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is GTFINBYJNRIZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H98N36O36P8S7/c79-49-1-3-107(77(116)105-49)52-6-34(44(138-52)16-131-157(126,164)149-39-11-57(113-31-103-63-69(85)91-25-97-75(63)113)143-48(39)20-134-155(124,162)146-36-8-54(139-42(36)14-128-151(118,119)120)110-28-100-60-66(82)88-22-94-72(60)110)144-153(122,160)132-18-46-38(10-56(141-46)112-30-102-62-68(84)90-24-96-74(62)112)148-156(125,163)130-15-43-35(7-53(137-43)108-4-2-50(80)106-78(108)117)145-154(123,161)133-19-47-40(12-58(142-47)114-32-104-64-70(86)92-26-98-76(64)114)150-158(127,165)135-17-45-37(9-55(140-45)111-29-101-61-67(83)89-23-95-73(61)111)147-152(121,159)129-13-41-33(115)5-51(136-41)109-27-99-59-65(81)87-21-93-71(59)109/h1-4,21-48,51-58,115H,5-20H2,(H,121,159)(H,122,160)(H,123,161)(H,124,162)(H,125,163)(H,126,164)(H,127,165)(H2,79,105,116)(H2,80,106,117)(H2,81,87,93)(H2,82,88,94)(H2,83,89,95)(H2,84,90,96)(H2,85,91,97)(H2,86,92,98)(H2,118,119,120).

What are the key properties of [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 2588.12 g/mol, XLogP of 0.30, 46 rotatable bonds, 18 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 22836105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).