1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C17H18IN2O8P — CID 71452935

About 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 71452935) has the molecular formula C17H18IN2O8P and a molecular weight of 536.22 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 71452935
• Molecular Formula: C17H18IN2O8P
• Molecular Weight: 536.22 g/mol
• Exact Mass: 535.98
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)OC2
• InChI: InChI=1S/C17H18IN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29?/m0/s1
• InChIKey: KUZUMGUBLCNMDV-XDBDKROASA-N
• XLogP: 1.83
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.22
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 71452935) is 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)OC2.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is KUZUMGUBLCNMDV-XDBDKROASA-N. The full InChI is InChI=1S/C17H18IN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 536.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 71452935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).