[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C30H36FN5O8 — CID 166754597

IUPAC[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILES[H]/N=c1\c2ncn(CCC(COC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(C)=O)OC)c2nc(F)n1Cc1oc(=O)oc1C
InChIInChI=1S/C30H36FN5O8/c1-16-10-17(2)24(21(11-16)43-19(4)37)30(5,6)12-23(38)41-14-20(40-7)8-9-35-15-33-25-26(32)36(28(31)34-27(25)35)13-22-18(3)42-29(39)44-22/h10-11,15,20,32H,8-9,12-14H2,1-7H3/b32-26+
InChIKeyQYXUSVGTLGZVPG-HMZBKAONSA-N
MW613.64 g/mol
LogP3.61
Rot. Bonds12

About [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 166754597) has the molecular formula C30H36FN5O8 and a molecular weight of 613.64 g/mol. Its IUPAC name is [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID166754597
Molecular FormulaC30H36FN5O8
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Name[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILES[H]/N=c1\c2ncn(CCC(COC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(C)=O)OC)c2nc(F)n1Cc1oc(=O)oc1C
InChIInChI=1S/C30H36FN5O8/c1-16-10-17(2)24(21(11-16)43-19(4)37)30(5,6)12-23(38)41-14-20(40-7)8-9-35-15-33-25-26(32)36(28(31)34-27(25)35)13-22-18(3)42-29(39)44-22/h10-11,15,20,32H,8-9,12-14H2,1-7H3/b32-26+
InChIKeyQYXUSVGTLGZVPG-HMZBKAONSA-N
XLogP3.61
TPSA164.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 166754597) is [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is [H]/N=c1\c2ncn(CCC(COC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(C)=O)OC)c2nc(F)n1Cc1oc(=O)oc1C.
What is the InChIKey of [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is QYXUSVGTLGZVPG-HMZBKAONSA-N. The full InChI is InChI=1S/C30H36FN5O8/c1-16-10-17(2)24(21(11-16)43-19(4)37)30(5,6)12-23(38)41-14-20(40-7)8-9-35-15-33-25-26(32)36(28(31)34-27(25)35)13-22-18(3)42-29(39)44-22/h10-11,15,20,32H,8-9,12-14H2,1-7H3/b32-26+.
What are the key properties of [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 613.64 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 166754597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).