[(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H22N3O8P — CID 90663793

About [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663793) has the molecular formula C17H22N3O8P and a molecular weight of 427.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90663793
• Molecular Formula: C17H22N3O8P
• Molecular Weight: 427.35 g/mol
• Exact Mass: 427.11
• IUPAC Name: [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
• InChI: InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/t13-,14+,15+/m0/s1
• InChIKey: ZWVQFRZANSMQRB-RRFJBIMHSA-N
• XLogP: 0.03
• TPSA: 154.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.35
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663793) is [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1.

What is the InChIKey of [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is ZWVQFRZANSMQRB-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/t13-,14+,15+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 427.35 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[5-[4-(dimethylamino)phenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).