2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C25H22BrFN5O8P — CID 137014052

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C25H22BrFN5O8P/c26-17-3-1-2-15(10-17)11-37-41(35,14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)38-12-19-21(40-25(34)39-19)16-4-6-18(27)7-5-16/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyLQPSDNOTJOFYDP-UHFFFAOYSA-N
MW650.35 g/mol
LogP4.42
Rot. Bonds12

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014052) has the molecular formula C25H22BrFN5O8P and a molecular weight of 650.35 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014052
Molecular FormulaC25H22BrFN5O8P
Molecular Weight650.35 g/mol
Exact Mass649.04
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C25H22BrFN5O8P/c26-17-3-1-2-15(10-17)11-37-41(35,14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)38-12-19-21(40-25(34)39-19)16-4-6-18(27)7-5-16/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyLQPSDNOTJOFYDP-UHFFFAOYSA-N
XLogP4.42
TPSA177.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014052) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is LQPSDNOTJOFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN5O8P/c26-17-3-1-2-15(10-17)11-37-41(35,14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)38-12-19-21(40-25(34)39-19)16-4-6-18(27)7-5-16/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 650.35 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).