methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate

C19H22FN5O4 — CID 11596538

IUPACmethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H22FN5O4/c1-3-4-7-29-18-23-16(21)15-17(24-18)25(19(27)22-15)10-11-5-6-13(20)12(8-11)9-14(26)28-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyLCHBDKCICFGKNT-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.78
Rot. Bonds8

About methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate

methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate (PubChem CID 11596538) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
PubChem CID11596538
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Namemethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H22FN5O4/c1-3-4-7-29-18-23-16(21)15-17(24-18)25(19(27)22-15)10-11-5-6-13(20)12(8-11)9-14(26)28-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyLCHBDKCICFGKNT-UHFFFAOYSA-N
XLogP1.78
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate (CID 11596538) is methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The InChIKey is LCHBDKCICFGKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-3-4-7-29-18-23-16(21)15-17(24-18)25(19(27)22-15)10-11-5-6-13(20)12(8-11)9-14(26)28-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,22,27)(H2,21,23,24).
What are the key properties of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate has a molecular weight of 403.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 11596538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).