hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate

C19H22FN5O4S — CID 23158712

IUPAChydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
SMILESCCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCO)c3F)c2n1
InChIInChI=1S/C19H22FN5O4S/c1-2-3-7-30-18-23-16(21)15-17(24-18)25(19(28)22-15)9-12-6-4-5-11(14(12)20)8-13(27)29-10-26/h4-6,26H,2-3,7-10H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyVBRWZTXJTFUKIN-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.82
Rot. Bonds9

About hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate

hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate (PubChem CID 23158712) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namehydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
PubChem CID23158712
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Namehydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
SMILESCCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCO)c3F)c2n1
InChIInChI=1S/C19H22FN5O4S/c1-2-3-7-30-18-23-16(21)15-17(24-18)25(19(28)22-15)9-12-6-4-5-11(14(12)20)8-13(27)29-10-26/h4-6,26H,2-3,7-10H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyVBRWZTXJTFUKIN-UHFFFAOYSA-N
XLogP1.82
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The IUPAC name of hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate (CID 23158712) is hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate.
What is the SMILES notation for hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The canonical SMILES for hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate is CCCCSc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCO)c3F)c2n1.
What is the InChIKey of hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
The InChIKey is VBRWZTXJTFUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-2-3-7-30-18-23-16(21)15-17(24-18)25(19(28)22-15)9-12-6-4-5-11(14(12)20)8-13(27)29-10-26/h4-6,26H,2-3,7-10H2,1H3,(H,22,28)(H2,21,23,24).
What are the key properties of hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate?
hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate has a molecular weight of 435.48 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 23158712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).