[(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C22H36N5O9P — CID 122544706

About [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544706) has the molecular formula C22H36N5O9P and a molecular weight of 545.53 g/mol. Its IUPAC name is [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 122544706
• Molecular Formula: C22H36N5O9P
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.23
• IUPAC Name: [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCn1cc(Cc2cn([C@@H]3O[C@H](C[C@@](C)(CC)OP(=O)(O)C(C)(O)CC)C(O)[C@@H]3O)c(=O)[nH]c2=O)nn1
• InChI: InChI=1S/C22H36N5O9P/c1-6-21(4,36-37(33,34)22(5,32)7-2)10-15-16(28)17(29)19(35-15)27-11-13(18(30)23-20(27)31)9-14-12-26(8-3)25-24-14/h11-12,15-17,19,28-29,32H,6-10H2,1-5H3,(H,33,34)(H,23,30,31)/t15-,16?,17+,19-,21-,22?/m1/s1
• InChIKey: XCSZHKUMHMKMRK-KETMNPPYSA-N
• XLogP: 0.24
• TPSA: 202.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544706) is [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCn1cc(Cc2cn([C@@H]3O[C@H](C[C@@](C)(CC)OP(=O)(O)C(C)(O)CC)C(O)[C@@H]3O)c(=O)[nH]c2=O)nn1.

What is the InChIKey of [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is XCSZHKUMHMKMRK-KETMNPPYSA-N. The full InChI is InChI=1S/C22H36N5O9P/c1-6-21(4,36-37(33,34)22(5,32)7-2)10-15-16(28)17(29)19(35-15)27-11-13(18(30)23-20(27)31)9-14-12-26(8-3)25-24-14/h11-12,15-17,19,28-29,32H,6-10H2,1-5H3,(H,33,34)(H,23,30,31)/t15-,16?,17+,19-,21-,22?/m1/s1.

What are the key properties of [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 545.53 g/mol, XLogP of 0.24, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).