4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile

C19H19N6O9P — CID 173487139

About 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile

4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (PubChem CID 173487139) has the molecular formula C19H19N6O9P and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
• PubChem CID: 173487139
• Molecular Formula: C19H19N6O9P
• Molecular Weight: 506.37 g/mol
• Exact Mass: 506.10
• IUPAC Name: 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
• SMILES: N#Cc1ccc([C@@H]2CCOP(=O)(OC[C@@]3(N=[N+]=[N-])OC(n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)cc1
• InChI: InChI=1S/C19H19N6O9P/c20-9-11-1-3-12(4-2-11)13-6-8-31-35(30,34-13)32-10-19(23-24-21)16(28)15(27)17(33-19)25-7-5-14(26)22-18(25)29/h1-5,7,13,15-17,27-28H,6,8,10H2,(H,22,26,29)/t13-,15+,16-,17?,19+,35?/m0/s1
• InChIKey: ZJWRVQVCGYSGSN-GHBFHWCKSA-N
• XLogP: 0.97
• TPSA: 221.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

The IUPAC name of 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (CID 173487139) is 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.

What is the SMILES notation for 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

The canonical SMILES for 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is N#Cc1ccc([C@@H]2CCOP(=O)(OC[C@@]3(N=[N+]=[N-])OC(n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)cc1.

What is the InChIKey of 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

The InChIKey is ZJWRVQVCGYSGSN-GHBFHWCKSA-N. The full InChI is InChI=1S/C19H19N6O9P/c20-9-11-1-3-12(4-2-11)13-6-8-31-35(30,34-13)32-10-19(23-24-21)16(28)15(27)17(33-19)25-7-5-14(26)22-18(25)29/h1-5,7,13,15-17,27-28H,6,8,10H2,(H,22,26,29)/t13-,15+,16-,17?,19+,35?/m0/s1.

What are the key properties of 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?

4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile has a molecular weight of 506.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-2-[[(2R,3S,4R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is sourced from PubChem (CID 173487139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).