[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid

C21H25N6O9PS — CID 68979681

About [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid

[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid (PubChem CID 68979681) has the molecular formula C21H25N6O9PS and a molecular weight of 568.51 g/mol. Its IUPAC name is [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
• PubChem CID: 68979681
• Molecular Formula: C21H25N6O9PS
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.11
• IUPAC Name: [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
• SMILES: CC(C)OC(=O)OCC(OC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1)P(=O)(O)O
• InChI: InChI=1S/C21H25N6O9PS/c1-12(2)35-20(28)34-9-15(37(31,32)33)36-21(7-8-21)10-26-11-23-16-17(26)24-19(22)25-18(16)38-14-5-3-13(4-6-14)27(29)30/h3-6,11-12,15H,7-10H2,1-2H3,(H2,22,24,25)(H2,31,32,33)
• InChIKey: FZJPDLHROJYGKS-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 215.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?

The IUPAC name of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid (CID 68979681) is [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid.

What is the SMILES notation for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?

The canonical SMILES for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid is CC(C)OC(=O)OCC(OC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1)P(=O)(O)O.

What is the InChIKey of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?

The InChIKey is FZJPDLHROJYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O9PS/c1-12(2)35-20(28)34-9-15(37(31,32)33)36-21(7-8-21)10-26-11-23-16-17(26)24-19(22)25-18(16)38-14-5-3-13(4-6-14)27(29)30/h3-6,11-12,15H,7-10H2,1-2H3,(H2,22,24,25)(H2,31,32,33).

What are the key properties of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?

[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid has a molecular weight of 568.51 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid is sourced from PubChem (CID 68979681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).