2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate

C15H14FN5O6S — CID 135485549

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate
SMILESNc1nc2c(ncn2COCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H14FN5O6S/c16-28(24,25)10-3-1-9(2-4-10)14(23)27-6-5-26-8-21-7-18-11-12(21)19-15(17)20-13(11)22/h1-4,7H,5-6,8H2,(H3,17,19,20,22)
InChIKeyILTLSGUQUXKQAH-UHFFFAOYSA-N
MW411.37 g/mol
LogP0.19
Rot. Bonds7

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate (PubChem CID 135485549) has the molecular formula C15H14FN5O6S and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate
PubChem CID135485549
Molecular FormulaC15H14FN5O6S
Molecular Weight411.37 g/mol
Exact Mass411.06
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate
SMILESNc1nc2c(ncn2COCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H14FN5O6S/c16-28(24,25)10-3-1-9(2-4-10)14(23)27-6-5-26-8-21-7-18-11-12(21)19-15(17)20-13(11)22/h1-4,7H,5-6,8H2,(H3,17,19,20,22)
InChIKeyILTLSGUQUXKQAH-UHFFFAOYSA-N
XLogP0.19
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate (CID 135485549) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate is Nc1nc2c(ncn2COCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate?
The InChIKey is ILTLSGUQUXKQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O6S/c16-28(24,25)10-3-1-9(2-4-10)14(23)27-6-5-26-8-21-7-18-11-12(21)19-15(17)20-13(11)22/h1-4,7H,5-6,8H2,(H3,17,19,20,22).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate has a molecular weight of 411.37 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate is sourced from PubChem (CID 135485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).