5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C18H21N2O7P — CID 513222

About 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 513222) has the molecular formula C18H21N2O7P and a molecular weight of 408.35 g/mol. Its IUPAC name is 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 513222
• Molecular Formula: C18H21N2O7P
• Molecular Weight: 408.35 g/mol
• Exact Mass: 408.11
• IUPAC Name: 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OC[C@@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
• InChI: InChI=1S/C18H21N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28?/m0/s1
• InChIKey: OZZXOUBEEJVMRP-BIGJLOMDSA-N
• XLogP: 2.56
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.35
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 513222) is 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OC[C@@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2.

What is the InChIKey of 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is OZZXOUBEEJVMRP-BIGJLOMDSA-N. The full InChI is InChI=1S/C18H21N2O7P/c1-11-4-3-5-13-9-24-28(23,27-16(11)13)25-10-14-6-7-15(26-14)20-8-12(2)17(21)19-18(20)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,21,22)/t14-,15+,28?/m0/s1.

What are the key properties of 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 408.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).