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

C27H32N5O7P — CID 136953885

IUPAC2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C27H32N5O7P/c1-18-4-7-20(8-5-18)15-38-40(35,39-16-22(33)21-9-6-19(2)23(14-21)36-3)13-12-37-11-10-32-17-29-24-25(32)30-27(28)31-26(24)34/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,28,30,31,34)
InChIKeyLALBRYVIYWJUDM-UHFFFAOYSA-N
MW569.56 g/mol
LogP3.65
Rot. Bonds14

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

2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953885) has the molecular formula C27H32N5O7P and a molecular weight of 569.56 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953885
Molecular FormulaC27H32N5O7P
Molecular Weight569.56 g/mol
Exact Mass569.20
IUPAC Name2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C27H32N5O7P/c1-18-4-7-20(8-5-18)15-38-40(35,39-16-22(33)21-9-6-19(2)23(14-21)36-3)13-12-37-11-10-32-17-29-24-25(32)30-27(28)31-26(24)34/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,28,30,31,34)
InChIKeyLALBRYVIYWJUDM-UHFFFAOYSA-N
XLogP3.65
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953885) is 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is LALBRYVIYWJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O7P/c1-18-4-7-20(8-5-18)15-38-40(35,39-16-22(33)21-9-6-19(2)23(14-21)36-3)13-12-37-11-10-32-17-29-24-25(32)30-27(28)31-26(24)34/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,28,30,31,34).
What are the key properties of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 569.56 g/mol, XLogP of 3.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).