3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C24H36ClN3O8 — CID 166130912

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

3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 166130912) has the molecular formula C24H36ClN3O8 and a molecular weight of 530.02 g/mol. Its IUPAC name is 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• PubChem CID: 166130912
• Molecular Formula: C24H36ClN3O8
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.22
• IUPAC Name: 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• SMILES: CC1C[C@H](n2cc(C#CCOC(=O)NCCOCCOCCCCCCCl)c(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C24H36ClN3O8/c1-18-15-21(36-20(18)17-29)28-16-19(22(30)27-23(28)31)7-6-11-35-24(32)26-9-12-34-14-13-33-10-5-3-2-4-8-25/h16,18,20-21,29H,2-5,8-15,17H2,1H3,(H,26,32)(H,27,30,31)/t18?,20-,21-/m1/s1
• InChIKey: UBWKFUXHEMXEDP-VTVVEXCCSA-N
• XLogP: 1.36
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The IUPAC name of 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 166130912) is 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

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

The canonical SMILES for 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is CC1C[C@H](n2cc(C#CCOC(=O)NCCOCCOCCCCCCCl)c(=O)[nH]c2=O)O[C@@H]1CO.

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

The InChIKey is UBWKFUXHEMXEDP-VTVVEXCCSA-N. The full InChI is InChI=1S/C24H36ClN3O8/c1-18-15-21(36-20(18)17-29)28-16-19(22(30)27-23(28)31)7-6-11-35-24(32)26-9-12-34-14-13-33-10-5-3-2-4-8-25/h16,18,20-21,29H,2-5,8-15,17H2,1H3,(H,26,32)(H,27,30,31)/t18?,20-,21-/m1/s1.

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

3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 530.02 g/mol, XLogP of 1.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 166130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).