prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

C26H27N3O5S — CID 6706395

About prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6706395) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6706395
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C26H27N3O5S/c1-2-14-32-26(31)29-21-10-8-20(9-11-21)24-33-22(17-35-25-27-12-3-13-28-25)15-23(34-24)19-6-4-18(16-30)5-7-19/h2-13,22-24,30H,1,14-17H2,(H,29,31)/t22-,23+,24+/m0/s1
• InChIKey: OIKKFKRNNLCCBC-RBZQAINGSA-N
• XLogP: 5.04
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (CID 6706395) is prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is OIKKFKRNNLCCBC-RBZQAINGSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-2-14-32-26(31)29-21-10-8-20(9-11-21)24-33-22(17-35-25-27-12-3-13-28-25)15-23(34-24)19-6-4-18(16-30)5-7-19/h2-13,22-24,30H,1,14-17H2,(H,29,31)/t22-,23+,24+/m0/s1.

What are the key properties of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 493.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).