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

C27H26F2N5O10P — CID 137014140

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C27H26F2N5O10P/c1-38-19-5-3-15(9-17(19)28)11-41-45(37,14-40-8-7-34-13-31-22-24(34)32-26(30)33-25(22)35)42-12-21-23(44-27(36)43-21)16-4-6-20(39-2)18(29)10-16/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3,(H3,30,32,33,35)
InChIKeyHNECXNDMVXQCAL-UHFFFAOYSA-N
MW649.50 g/mol
LogP3.81
Rot. Bonds14

About 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014140) has the molecular formula C27H26F2N5O10P and a molecular weight of 649.50 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014140
Molecular FormulaC27H26F2N5O10P
Molecular Weight649.50 g/mol
Exact Mass649.14
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C27H26F2N5O10P/c1-38-19-5-3-15(9-17(19)28)11-41-45(37,14-40-8-7-34-13-31-22-24(34)32-26(30)33-25(22)35)42-12-21-23(44-27(36)43-21)16-4-6-20(39-2)18(29)10-16/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3,(H3,30,32,33,35)
InChIKeyHNECXNDMVXQCAL-UHFFFAOYSA-N
XLogP3.81
TPSA196.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014140) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2oc(=O)oc2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is HNECXNDMVXQCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N5O10P/c1-38-19-5-3-15(9-17(19)28)11-41-45(37,14-40-8-7-34-13-31-22-24(34)32-26(30)33-25(22)35)42-12-21-23(44-27(36)43-21)16-4-6-20(39-2)18(29)10-16/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3,(H3,30,32,33,35).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 649.50 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)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 137014140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).