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

C25H22BrFN5O7P — CID 145046132

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(OCc2cccc(Br)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C25H22BrFN5O7P/c26-17-3-1-2-15(10-17)11-36-40(14-35-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)37-12-19-21(39-25(34)38-19)16-4-6-18(27)7-5-16/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyASRVMEBWXNHKHA-UHFFFAOYSA-N
MW634.36 g/mol
LogP4.54
Rot. Bonds12

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145046132) has the molecular formula C25H22BrFN5O7P and a molecular weight of 634.36 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]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]phosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145046132
Molecular FormulaC25H22BrFN5O7P
Molecular Weight634.36 g/mol
Exact Mass633.04
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(OCc2cccc(Br)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C25H22BrFN5O7P/c26-17-3-1-2-15(10-17)11-36-40(14-35-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)37-12-19-21(39-25(34)38-19)16-4-6-18(27)7-5-16/h1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyASRVMEBWXNHKHA-UHFFFAOYSA-N
XLogP4.54
TPSA160.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]phosphanyl]methoxy]ethyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]phosphanyl]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]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145046132) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]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]phosphanyl]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]phosphanyl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(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]phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is ASRVMEBWXNHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN5O7P/c26-17-3-1-2-15(10-17)11-36-40(14-35-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33)37-12-19-21(39-25(34)38-19)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]phosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 634.36 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145046132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).