3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate

C114H155N25O39S4 — CID 164952358

About 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate (PubChem CID 164952358) has the molecular formula C114H155N25O39S4 and a molecular weight of 2627.90 g/mol. Its IUPAC name is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate.

Molecular Properties

• Compound Name: 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate
• PubChem CID: 164952358
• Molecular Formula: C114H155N25O39S4
• Molecular Weight: 2627.90 g/mol
• Exact Mass: 2625.98
• IUPAC Name: 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCCO[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCO[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCO[N+](=O)[O-])C4)ccc3OCC)nc12
• InChI: InChI=1S/C30H41N7O12S.C29H40N6O9S.C28H38N6O9S.C27H36N6O9S/c1-4-9-24-27-28(34(3)33-24)30(39)32-29(31-27)23-16-22(13-14-25(23)46-5-2)50(44,45)35-17-20(18-35)10-8-15-47-26(38)12-7-6-11-21(49-37(42)43)19-48-36(40)41;1-4-10-23-26-27(33(3)32-23)29(37)31-28(30-26)22-17-21(13-14-24(22)42-5-2)45(40,41)34-18-20(19-34)11-9-15-43-25(36)12-7-6-8-16-44-35(38)39;1-4-9-22-25-26(32(3)31-22)28(36)30-27(29-25)21-16-20(12-13-23(21)41-5-2)44(39,40)33-17-19(18-33)10-8-14-42-24(35)11-6-7-15-43-34(37)38;1-4-8-21-24-25(31(3)30-21)27(35)29-26(28-24)20-15-19(11-12-22(20)40-5-2)43(38,39)32-16-18(17-32)9-6-13-41-23(34)10-7-14-42-33(36)37/h13-14,16,20-21H,4-12,15,17-19H2,1-3H3,(H,31,32,39);13-14,17,20H,4-12,15-16,18-19H2,1-3H3,(H,30,31,37);12-13,16,19H,4-11,14-15,17-18H2,1-3H3,(H,29,30,36);11-12,15,18H,4-10,13-14,16-17H2,1-3H3,(H,28,29,35)
• InChIKey: ASCOXCSXEIBSED-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 807.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 51
• Rotatable Bonds: 72
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2627.90
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate?

The IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate (CID 164952358) is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate.

What is the SMILES notation for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate?

The canonical SMILES for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCCO[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCCO[N+](=O)[O-])C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCOC(=O)CCCO[N+](=O)[O-])C4)ccc3OCC)nc12.

What is the InChIKey of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate?

The InChIKey is ASCOXCSXEIBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O12S.C29H40N6O9S.C28H38N6O9S.C27H36N6O9S/c1-4-9-24-27-28(34(3)33-24)30(39)32-29(31-27)23-16-22(13-14-25(23)46-5-2)50(44,45)35-17-20(18-35)10-8-15-47-26(38)12-7-6-11-21(49-37(42)43)19-48-36(40)41;1-4-10-23-26-27(33(3)32-23)29(37)31-28(30-26)22-17-21(13-14-24(22)42-5-2)45(40,41)34-18-20(19-34)11-9-15-43-25(36)12-7-6-8-16-44-35(38)39;1-4-9-22-25-26(32(3)31-22)28(36)30-27(29-25)21-16-20(12-13-23(21)41-5-2)44(39,40)33-17-19(18-33)10-8-14-42-24(35)11-6-7-15-43-34(37)38;1-4-8-21-24-25(31(3)30-21)27(35)29-26(28-24)20-15-19(11-12-22(20)40-5-2)43(38,39)32-16-18(17-32)9-6-13-41-23(34)10-7-14-42-33(36)37/h13-14,16,20-21H,4-12,15,17-19H2,1-3H3,(H,31,32,39);13-14,17,20H,4-12,15-16,18-19H2,1-3H3,(H,30,31,37);12-13,16,19H,4-11,14-15,17-18H2,1-3H3,(H,29,30,36);11-12,15,18H,4-10,13-14,16-17H2,1-3H3,(H,28,29,35).

What are the key properties of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate?

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate has a molecular weight of 2627.90 g/mol, XLogP of 11.96, 72 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6,7-dinitrooxyheptanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 6-nitrooxyhexanoate;3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl 5-nitrooxypentanoate is sourced from PubChem (CID 164952358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).