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

C26H24ClFN5O9P — CID 137014481

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1F
InChIInChI=1S/C26H24ClFN5O9P/c1-37-19-6-5-16(10-18(19)28)22-20(41-26(35)42-22)12-40-43(36,39-11-15-3-2-4-17(27)9-15)14-38-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34)
InChIKeyYHCAZISKDCTYPH-UHFFFAOYSA-N
MW635.93 g/mol
LogP4.32
Rot. Bonds13

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014481) has the molecular formula C26H24ClFN5O9P and a molecular weight of 635.93 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014481
Molecular FormulaC26H24ClFN5O9P
Molecular Weight635.93 g/mol
Exact Mass635.10
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1F
InChIInChI=1S/C26H24ClFN5O9P/c1-37-19-6-5-16(10-18(19)28)22-20(41-26(35)42-22)12-40-43(36,39-11-15-3-2-4-17(27)9-15)14-38-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34)
InChIKeyYHCAZISKDCTYPH-UHFFFAOYSA-N
XLogP4.32
TPSA186.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.93
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014481) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-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-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is YHCAZISKDCTYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN5O9P/c1-37-19-6-5-16(10-18(19)28)22-20(41-26(35)42-22)12-40-43(36,39-11-15-3-2-4-17(27)9-15)14-38-8-7-33-13-30-21-23(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-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 635.93 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).