[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

C21H21N6O11P — CID 136721472

About [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (PubChem CID 136721472) has the molecular formula C21H21N6O11P and a molecular weight of 564.40 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 136721472
• Molecular Formula: C21H21N6O11P
• Molecular Weight: 564.40 g/mol
• Exact Mass: 564.10
• IUPAC Name: [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(C)=O)[C@@H](COP3(=O)OCc4cc([N+](=O)[O-])ccc4O3)O2)c(=O)[nH]1
• InChI: InChI=1S/C21H21N6O11P/c1-10(28)23-21-24-19-18(20(30)25-21)22-9-26(19)17-6-15(36-11(2)29)16(37-17)8-35-39(33)34-7-12-5-13(27(31)32)3-4-14(12)38-39/h3-5,9,15-17H,6-8H2,1-2H3,(H2,23,24,25,28,30)/t15-,16+,17+,39?/m0/s1
• InChIKey: WCKKSETUPUSLSQ-PMQRHDGXSA-N
• XLogP: 1.94
• TPSA: 216.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (CID 136721472) is [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate is CC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(C)=O)[C@@H](COP3(=O)OCc4cc([N+](=O)[O-])ccc4O3)O2)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?

The InChIKey is WCKKSETUPUSLSQ-PMQRHDGXSA-N. The full InChI is InChI=1S/C21H21N6O11P/c1-10(28)23-21-24-19-18(20(30)25-21)22-9-26(19)17-6-15(36-11(2)29)16(37-17)8-35-39(33)34-7-12-5-13(27(31)32)3-4-14(12)38-39/h3-5,9,15-17H,6-8H2,1-2H3,(H2,23,24,25,28,30)/t15-,16+,17+,39?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?

[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate has a molecular weight of 564.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 136721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).