carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C26H34N4O8Si — CID 157347023

About carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 157347023) has the molecular formula C26H34N4O8Si and a molecular weight of 558.66 g/mol. Its IUPAC name is carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• PubChem CID: 157347023
• Molecular Formula: C26H34N4O8Si
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)c2ncnc(-c3c(OCC4CC4)ccc4c3OCO4)c2n1COCC[Si](C)(C)C.NC(=O)O
• InChI: InChI=1S/C25H31N3O6Si.CH3NO2/c1-15-19(25(29)30)21-23(28(15)13-31-9-10-35(2,3)4)22(27-12-26-21)20-17(32-11-16-5-6-16)7-8-18-24(20)34-14-33-18;2-1(3)4/h7-8,12,16H,5-6,9-11,13-14H2,1-4H3,(H,29,30);2H2,(H,3,4)
• InChIKey: BHBZGPZHYZFFJR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 168.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The IUPAC name of carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 157347023) is carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is Cc1c(C(=O)O)c2ncnc(-c3c(OCC4CC4)ccc4c3OCO4)c2n1COCC[Si](C)(C)C.NC(=O)O.

What is the InChIKey of carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The InChIKey is BHBZGPZHYZFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6Si.CH3NO2/c1-15-19(25(29)30)21-23(28(15)13-31-9-10-35(2,3)4)22(27-12-26-21)20-17(32-11-16-5-6-16)7-8-18-24(20)34-14-33-18;2-1(3)4/h7-8,12,16H,5-6,9-11,13-14H2,1-4H3,(H,29,30);2H2,(H,3,4).

What are the key properties of carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 558.66 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamic acid;4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 157347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).