[(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C15H25N2O13P3 — CID 22873405

About [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 22873405) has the molecular formula C15H25N2O13P3 and a molecular weight of 534.29 g/mol. Its IUPAC name is [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 22873405
• Molecular Formula: C15H25N2O13P3
• Molecular Weight: 534.29 g/mol
• Exact Mass: 534.06
• IUPAC Name: [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: C=CC(C)(C)C[C@@H]1CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C15H25N2O13P3/c1-5-15(3,4)7-10-6-11(13(27-10)17-8-9(2)12(18)16-14(17)19)28-32(23,24)30-33(25,26)29-31(20,21)22/h5,8,10-11,13H,1,6-7H2,2-4H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)/t10-,11?,13+/m0/s1
• InChIKey: JVYAWJWJFCQQIH-CCQDYZPNSA-N
• XLogP: 1.45
• TPSA: 223.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.29
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 22873405) is [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C=CC(C)(C)C[C@@H]1CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is JVYAWJWJFCQQIH-CCQDYZPNSA-N. The full InChI is InChI=1S/C15H25N2O13P3/c1-5-15(3,4)7-10-6-11(13(27-10)17-8-9(2)12(18)16-14(17)19)28-32(23,24)30-33(25,26)29-31(20,21)22/h5,8,10-11,13H,1,6-7H2,2-4H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)/t10-,11?,13+/m0/s1.

What are the key properties of [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 534.29 g/mol, XLogP of 1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2,2-dimethylbut-3-enyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 22873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).