[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate

C21H28N3O10P — CID 58104968

About [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 58104968) has the molecular formula C21H28N3O10P and a molecular weight of 513.44 g/mol. Its IUPAC name is [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 58104968
• Molecular Formula: C21H28N3O10P
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.15
• IUPAC Name: [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COC[C@H]1O[C@@H](n2cc(C)c(OCC(C)c3ccccc3[N+](=O)[O-])nc2=O)CC1OP(=O)(O)OC
• InChI: InChI=1S/C21H28N3O10P/c1-13-10-23(19-9-17(18(33-19)12-30-3)34-35(28,29)31-4)21(25)22-20(13)32-11-14(2)15-7-5-6-8-16(15)24(26)27/h5-8,10,14,17-19H,9,11-12H2,1-4H3,(H,28,29)/t14?,17?,18-,19-/m1/s1
• InChIKey: NMDYWYPHANZRJH-UNLQRWGISA-N
• XLogP: 2.71
• TPSA: 161.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate (CID 58104968) is [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate is COC[C@H]1O[C@@H](n2cc(C)c(OCC(C)c3ccccc3[N+](=O)[O-])nc2=O)CC1OP(=O)(O)OC.

What is the InChIKey of [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is NMDYWYPHANZRJH-UNLQRWGISA-N. The full InChI is InChI=1S/C21H28N3O10P/c1-13-10-23(19-9-17(18(33-19)12-30-3)34-35(28,29)31-4)21(25)22-20(13)32-11-14(2)15-7-5-6-8-16(15)24(26)27/h5-8,10,14,17-19H,9,11-12H2,1-4H3,(H,28,29)/t14?,17?,18-,19-/m1/s1.

What are the key properties of [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate?

[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 513.44 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 58104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).