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

C27H30ClN10O11P — CID 10818768

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

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate (PubChem CID 10818768) has the molecular formula C27H30ClN10O11P and a molecular weight of 737.02 g/mol. Its IUPAC name is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate.

Molecular Properties

• Compound Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate
• PubChem CID: 10818768
• Molecular Formula: C27H30ClN10O11P
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.15
• IUPAC Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])OC(O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H30ClN10O11P/c1-13-9-37(26(42)31-23(13)39)21-7-17(33-35-29)19(47-21)11-45-50(44,49-25(41)15-3-5-16(28)6-4-15)46-12-20-18(34-36-30)8-22(48-20)38-10-14(2)24(40)32-27(38)43/h3-6,9-10,17-22,25,41H,7-8,11-12H2,1-2H3,(H,31,39,42)(H,32,40,43)/t17-,18-,19+,20+,21+,22+,25?/m0/s1
• InChIKey: FXGMYIMPBNVVBD-LDEFKYNJSA-N
• XLogP: 3.14
• 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	737.02
LogP ≤ 5	3.14
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] [(4-chlorophenyl)-hydroxymethyl] phosphate?

The IUPAC name of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate (CID 10818768) is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] 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] [(4-chlorophenyl)-hydroxymethyl] phosphate?

The canonical SMILES for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])OC(O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O.

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

The InChIKey is FXGMYIMPBNVVBD-LDEFKYNJSA-N. The full InChI is InChI=1S/C27H30ClN10O11P/c1-13-9-37(26(42)31-23(13)39)21-7-17(33-35-29)19(47-21)11-45-50(44,49-25(41)15-3-5-16(28)6-4-15)46-12-20-18(34-36-30)8-22(48-20)38-10-14(2)24(40)32-27(38)43/h3-6,9-10,17-22,25,41H,7-8,11-12H2,1-2H3,(H,31,39,42)(H,32,40,43)/t17-,18-,19+,20+,21+,22+,25?/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] [(4-chlorophenyl)-hydroxymethyl] phosphate?

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate has a molecular weight of 737.02 g/mol, XLogP of 3.14, 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] [(4-chlorophenyl)-hydroxymethyl] phosphate is sourced from PubChem (CID 10818768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).