1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C18H18ClFN5O9P — CID 90857274

About 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90857274) has the molecular formula C18H18ClFN5O9P and a molecular weight of 533.79 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 90857274
• Molecular Formula: C18H18ClFN5O9P
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.05
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [N-]=[N+]=N[C@]1(CO[P@]2(=O)OCC[C@H](c3ccc(F)cc3Cl)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H18ClFN5O9P/c19-11-7-9(20)1-2-10(11)12-4-6-31-35(30,34-12)32-8-18(23-24-21)15(28)14(27)16(33-18)25-5-3-13(26)22-17(25)29/h1-3,5,7,12,14-16,27-28H,4,6,8H2,(H,22,26,29)/t12-,14-,15+,16-,18-,35+/m1/s1
• InChIKey: BMSMRQJSUPNNHM-ZEAIOTDOSA-N
• XLogP: 1.89
• TPSA: 198.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 90857274) is 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(CO[P@]2(=O)OCC[C@H](c3ccc(F)cc3Cl)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is BMSMRQJSUPNNHM-ZEAIOTDOSA-N. The full InChI is InChI=1S/C18H18ClFN5O9P/c19-11-7-9(20)1-2-10(11)12-4-6-31-35(30,34-12)32-8-18(23-24-21)15(28)14(27)16(33-18)25-5-3-13(26)22-17(25)29/h1-3,5,7,12,14-16,27-28H,4,6,8H2,(H,22,26,29)/t12-,14-,15+,16-,18-,35+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 533.79 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90857274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).