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

C18H19BrN5O9P — CID 91369984

About 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-bromophenyl)-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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91369984) has the molecular formula C18H19BrN5O9P and a molecular weight of 560.25 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-bromophenyl)-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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 91369984
• Molecular Formula: C18H19BrN5O9P
• Molecular Weight: 560.25 g/mol
• Exact Mass: 559.01
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-bromophenyl)-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](c3ccccc3Br)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H19BrN5O9P/c19-11-4-2-1-3-10(11)12-6-8-30-34(29,33-12)31-9-18(22-23-20)15(27)14(26)16(32-18)24-7-5-13(25)21-17(24)28/h1-5,7,12,14-16,26-27H,6,8-9H2,(H,21,25,28)/t12-,14-,15+,16-,18-,34+/m1/s1
• InChIKey: VRYYZELIQGDGIL-USCIZKFDSA-N
• XLogP: 1.86
• TPSA: 198.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.25
LogP ≤ 5	1.86
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-bromophenyl)-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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 91369984) is 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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](c3ccccc3Br)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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is VRYYZELIQGDGIL-USCIZKFDSA-N. The full InChI is InChI=1S/C18H19BrN5O9P/c19-11-4-2-1-3-10(11)12-6-8-30-34(29,33-12)31-9-18(22-23-20)15(27)14(26)16(32-18)24-7-5-13(25)21-17(24)28/h1-5,7,12,14-16,26-27H,6,8-9H2,(H,21,25,28)/t12-,14-,15+,16-,18-,34+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-azido-5-[[(2S,4R)-4-(2-bromophenyl)-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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 560.25 g/mol, XLogP of 1.86, 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-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91369984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).