N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide

C28H39N7O7S — CID 172954086

About N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide

N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide (PubChem CID 172954086) has the molecular formula C28H39N7O7S and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide
• PubChem CID: 172954086
• Molecular Formula: C28H39N7O7S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide
• SMILES: C=[N+]([O-])OCCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)c(/C=N/O)n(CC)c4c(=O)[nH]3)c2)CC1
• InChI: InChI=1S/C28H39N7O7S/c1-5-8-21-23(19-29-37)35(7-3)26-25(21)30-27(31-28(26)36)22-18-20(9-10-24(22)41-16-6-2)43(39,40)34-13-11-33(12-14-34)15-17-42-32(4)38/h9-10,18-19,37H,4-8,11-17H2,1-3H3,(H,30,31,36)/b29-19+
• InChIKey: XMYILNXQKBMBHD-VUTHCHCSSA-N
• XLogP: 2.41
• TPSA: 168.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide?

The IUPAC name of N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide (CID 172954086) is N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide.

What is the SMILES notation for N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide?

The canonical SMILES for N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide is C=[N+]([O-])OCCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)c(/C=N/O)n(CC)c4c(=O)[nH]3)c2)CC1.

What is the InChIKey of N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide?

The InChIKey is XMYILNXQKBMBHD-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H39N7O7S/c1-5-8-21-23(19-29-37)35(7-3)26-25(21)30-27(31-28(26)36)22-18-20(9-10-24(22)41-16-6-2)43(39,40)34-13-11-33(12-14-34)15-17-42-32(4)38/h9-10,18-19,37H,4-8,11-17H2,1-3H3,(H,30,31,36)/b29-19+.

What are the key properties of N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide?

N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide has a molecular weight of 617.73 g/mol, XLogP of 2.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide is sourced from PubChem (CID 172954086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).