1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide

C30H39ClN4O9 — CID 171612828

About 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide

1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide (PubChem CID 171612828) has the molecular formula C30H39ClN4O9 and a molecular weight of 635.11 g/mol. Its IUPAC name is 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide
• PubChem CID: 171612828
• Molecular Formula: C30H39ClN4O9
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.24
• IUPAC Name: 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide
• SMILES: O=C(NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C(=O)NCCOCCOCCCCCCCl)cc1
• InChI: InChI=1S/C30H39ClN4O9/c31-11-3-1-2-4-14-42-16-17-43-15-13-33-28(39)22-9-7-21(8-10-22)27(38)32-12-5-6-23-19-35(30(41)34-29(23)40)26-18-24(37)25(20-36)44-26/h7-10,19,24-26,36-37H,1-4,11-18,20H2,(H,32,38)(H,33,39)(H,34,40,41)/t24-,25+,26+/m0/s1
• InChIKey: JAWZBDGVKVVVBV-JIMJEQGWSA-N
• XLogP: 0.52
• TPSA: 181.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide (CID 171612828) is 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide is O=C(NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C(=O)NCCOCCOCCCCCCCl)cc1.

What is the InChIKey of 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide?

The InChIKey is JAWZBDGVKVVVBV-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H39ClN4O9/c31-11-3-1-2-4-14-42-16-17-43-15-13-33-28(39)22-9-7-21(8-10-22)27(38)32-12-5-6-23-19-35(30(41)34-29(23)40)26-18-24(37)25(20-36)44-26/h7-10,19,24-26,36-37H,1-4,11-18,20H2,(H,32,38)(H,33,39)(H,34,40,41)/t24-,25+,26+/m0/s1.

What are the key properties of 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide?

1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide has a molecular weight of 635.11 g/mol, XLogP of 0.52, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171612828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).