2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C25H34N7O8S- — CID 142477522

About 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 142477522) has the molecular formula C25H34N7O8S- and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 142477522
• Molecular Formula: C25H34N7O8S-
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCCc1c(/C=N/O)n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCON([O-])O)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H34N7O8S/c1-4-6-18-20(16-26-34)29(3)23-22(18)27-24(28-25(23)33)19-15-17(7-8-21(19)39-5-2)41(37,38)31-11-9-30(10-12-31)13-14-40-32(35)36/h7-8,15-16,34-35H,4-6,9-14H2,1-3H3,(H,27,28,33)/q-1/b26-16+
• InChIKey: MKTFNWJKPMUJMP-WGOQTCKBSA-N
• XLogP: 1.51
• TPSA: 188.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 142477522) is 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CCCc1c(/C=N/O)n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCON([O-])O)CC4)ccc3OCC)nc12.

What is the InChIKey of 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is MKTFNWJKPMUJMP-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H34N7O8S/c1-4-6-18-20(16-26-34)29(3)23-22(18)27-24(28-25(23)33)19-15-17(7-8-21(19)39-5-2)41(37,38)31-11-9-30(10-12-31)13-14-40-32(35)36/h7-8,15-16,34-35H,4-6,9-14H2,1-3H3,(H,27,28,33)/q-1/b26-16+.

What are the key properties of 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 592.66 g/mol, XLogP of 1.51, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142477522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).