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

C26H24BrFN5O8P — CID 145045831

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1F
InChIInChI=1S/C26H24BrFN5O8P/c1-36-19-6-5-16(10-18(19)28)22-20(40-26(35)41-22)12-39-42(38-11-15-3-2-4-17(27)9-15)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34)
InChIKeySQXHZGDLZXDHDT-UHFFFAOYSA-N
MW664.38 g/mol
LogP4.54
Rot. Bonds13

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145045831) has the molecular formula C26H24BrFN5O8P and a molecular weight of 664.38 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145045831
Molecular FormulaC26H24BrFN5O8P
Molecular Weight664.38 g/mol
Exact Mass663.05
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1F
InChIInChI=1S/C26H24BrFN5O8P/c1-36-19-6-5-16(10-18(19)28)22-20(40-26(35)41-22)12-39-42(38-11-15-3-2-4-17(27)9-15)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34)
InChIKeySQXHZGDLZXDHDT-UHFFFAOYSA-N
XLogP4.54
TPSA169.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.38
LogP ≤ 54.54
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-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]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-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145045831) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(-c2oc(=O)oc2COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is SQXHZGDLZXDHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN5O8P/c1-36-19-6-5-16(10-18(19)28)22-20(40-26(35)41-22)12-39-42(38-11-15-3-2-4-17(27)9-15)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 664.38 g/mol, XLogP of 4.54, 13 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-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145045831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).