[[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H31N6O8PS — CID 173082863

About [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 173082863) has the molecular formula C24H31N6O8PS and a molecular weight of 594.59 g/mol. Its IUPAC name is [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 173082863
• Molecular Formula: C24H31N6O8PS
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.17
• IUPAC Name: [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COP(=O)(COC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1C)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C24H31N6O8PS/c1-15-10-24(15,37-14-39(34,35-5)38-13-36-21(31)23(2,3)4)11-29-12-26-18-19(29)27-22(25)28-20(18)40-17-8-6-16(7-9-17)30(32)33/h6-9,12,15H,10-11,13-14H2,1-5H3,(H2,25,27,28)
• InChIKey: BHWBXLFAHUXVRS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 183.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 173082863) is [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is COP(=O)(COC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1C)OCOC(=O)C(C)(C)C.

What is the InChIKey of [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is BHWBXLFAHUXVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N6O8PS/c1-15-10-24(15,37-14-39(34,35-5)38-13-36-21(31)23(2,3)4)11-29-12-26-18-19(29)27-22(25)28-20(18)40-17-8-6-16(7-9-17)30(32)33/h6-9,12,15H,10-11,13-14H2,1-5H3,(H2,25,27,28).

What are the key properties of [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 594.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173082863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).