1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione

C14H13Br3N2O6S — CID 70396998

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70396998) has the molecular formula C14H13Br3N2O6S and a molecular weight of 577.05 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 70396998
• Molecular Formula: C14H13Br3N2O6S
• Molecular Weight: 577.05 g/mol
• Exact Mass: 573.80
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@]2(Cc3sc(Br)c(Br)c3Br)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C14H13Br3N2O6S/c15-8-6(26-12(17)9(8)16)3-14(11(23)10(22)5(4-20)25-14)19-2-1-7(21)18-13(19)24/h1-2,5,10-11,20,22-23H,3-4H2,(H,18,21,24)/t5-,10-,11-,14-/m1/s1
• InChIKey: YWPPKDSABBPCBY-KEDXZAOYSA-N
• XLogP: 0.89
• TPSA: 124.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 70396998) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@]2(Cc3sc(Br)c(Br)c3Br)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YWPPKDSABBPCBY-KEDXZAOYSA-N. The full InChI is InChI=1S/C14H13Br3N2O6S/c15-8-6(26-12(17)9(8)16)3-14(11(23)10(22)5(4-20)25-14)19-2-1-7(21)18-13(19)24/h1-2,5,10-11,20,22-23H,3-4H2,(H,18,21,24)/t5-,10-,11-,14-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 577.05 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70396998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).