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

C26H29FN5O8P — CID 137014046

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O8P/c1-36-19-6-4-18(5-7-19)21(33)15-40-41(35,39-14-17-3-8-22(37-2)20(27)13-17)12-11-38-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyWVLPGBWXAZJMRP-UHFFFAOYSA-N
MW589.52 g/mol
LogP3.18
Rot. Bonds15

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

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 137014046) has the molecular formula C26H29FN5O8P and a molecular weight of 589.52 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID137014046
Molecular FormulaC26H29FN5O8P
Molecular Weight589.52 g/mol
Exact Mass589.17
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O8P/c1-36-19-6-4-18(5-7-19)21(33)15-40-41(35,39-14-17-3-8-22(37-2)20(27)13-17)12-11-38-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyWVLPGBWXAZJMRP-UHFFFAOYSA-N
XLogP3.18
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 53.18
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-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 137014046) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is WVLPGBWXAZJMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O8P/c1-36-19-6-4-18(5-7-19)21(33)15-40-41(35,39-14-17-3-8-22(37-2)20(27)13-17)12-11-38-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 589.52 g/mol, XLogP of 3.18, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).