2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C25H27FN5O8P — CID 137014090

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33)
InChIKeyHAYFSSUTVXUGDX-UHFFFAOYSA-N
MW575.49 g/mol
LogP3.14
Rot. Bonds14

About 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014090) has the molecular formula C25H27FN5O8P and a molecular weight of 575.49 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014090
Molecular FormulaC25H27FN5O8P
Molecular Weight575.49 g/mol
Exact Mass575.16
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33)
InChIKeyHAYFSSUTVXUGDX-UHFFFAOYSA-N
XLogP3.14
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014090) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is HAYFSSUTVXUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O8P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 575.49 g/mol, XLogP of 3.14, 14 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-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).