bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate

C28H33N10O11P — CID 10676339

About bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate (PubChem CID 10676339) has the molecular formula C28H33N10O11P and a molecular weight of 716.60 g/mol. Its IUPAC name is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate.

Molecular Properties

• Compound Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate
• PubChem CID: 10676339
• Molecular Formula: C28H33N10O11P
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.21
• IUPAC Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate
• SMILES: Cc1ccc(C(O)OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C28H33N10O11P/c1-14-4-6-17(7-5-14)26(41)49-50(44,45-12-20-18(33-35-29)8-22(47-20)37-10-15(2)24(39)31-27(37)42)46-13-21-19(34-36-30)9-23(48-21)38-11-16(3)25(40)32-28(38)43/h4-7,10-11,18-23,26,41H,8-9,12-13H2,1-3H3,(H,31,39,42)(H,32,40,43)/t18-,19-,20+,21+,22+,23+,26?/m0/s1
• InChIKey: MBQFBCXZLGRUFL-FRTZAEHASA-N
• XLogP: 2.79
• TPSA: 290.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate?

The IUPAC name of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate (CID 10676339) is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate.

What is the SMILES notation for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate?

The canonical SMILES for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate is Cc1ccc(C(O)OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1.

What is the InChIKey of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate?

The InChIKey is MBQFBCXZLGRUFL-FRTZAEHASA-N. The full InChI is InChI=1S/C28H33N10O11P/c1-14-4-6-17(7-5-14)26(41)49-50(44,45-12-20-18(33-35-29)8-22(47-20)37-10-15(2)24(39)31-27(37)42)46-13-21-19(34-36-30)9-23(48-21)38-11-16(3)25(40)32-28(38)43/h4-7,10-11,18-23,26,41H,8-9,12-13H2,1-3H3,(H,31,39,42)(H,32,40,43)/t18-,19-,20+,21+,22+,23+,26?/m0/s1.

What are the key properties of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate?

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate has a molecular weight of 716.60 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate is sourced from PubChem (CID 10676339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).