[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate

C27H46N5O16P3S — CID 158378480

About [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate

[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate (PubChem CID 158378480) has the molecular formula C27H46N5O16P3S and a molecular weight of 821.67 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
• PubChem CID: 158378480
• Molecular Formula: C27H46N5O16P3S
• Molecular Weight: 821.67 g/mol
• Exact Mass: 821.19
• IUPAC Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
• SMILES: CC(C)(C)SCCCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
• InChI: InChI=1S/C27H46N5O16P3S/c1-26(2,3)52-11-7-9-16(33)8-6-10-17(34)22(36)27(4,5)13-45-51(42,43)48-50(40,41)44-12-18-21(47-49(37,38)39)20(35)25(46-18)32-15-31-19-23(28)29-14-30-24(19)32/h14-15,18,20-22,25,35-36H,6-13H2,1-5H3,(H,40,41)(H,42,43)(H2,28,29,30)(H2,37,38,39)
• InChIKey: TXFODGVENUQDJP-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 322.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate (CID 158378480) is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate is CC(C)(C)SCCCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?

The InChIKey is TXFODGVENUQDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N5O16P3S/c1-26(2,3)52-11-7-9-16(33)8-6-10-17(34)22(36)27(4,5)13-45-51(42,43)48-50(40,41)44-12-18-21(47-49(37,38)39)20(35)25(46-18)32-15-31-19-23(28)29-14-30-24(19)32/h14-15,18,20-22,25,35-36H,6-13H2,1-5H3,(H,40,41)(H,42,43)(H2,28,29,30)(H2,37,38,39).

What are the key properties of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?

[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate has a molecular weight of 821.67 g/mol, XLogP of 2.40, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate is sourced from PubChem (CID 158378480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).