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

C26H29ClN5O7P — CID 136953863

IUPAC2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O7P/c1-17-6-7-19(13-22(17)36-2)21(33)15-39-40(35,38-14-18-4-3-5-20(27)12-18)11-10-37-9-8-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyUPBKBKHJFGVHNK-UHFFFAOYSA-N
MW589.97 g/mol
LogP4.00
Rot. Bonds14

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

2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953863) has the molecular formula C26H29ClN5O7P and a molecular weight of 589.97 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953863
Molecular FormulaC26H29ClN5O7P
Molecular Weight589.97 g/mol
Exact Mass589.15
IUPAC Name2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O7P/c1-17-6-7-19(13-22(17)36-2)21(33)15-39-40(35,38-14-18-4-3-5-20(27)12-18)11-10-37-9-8-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyUPBKBKHJFGVHNK-UHFFFAOYSA-N
XLogP4.00
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.97
LogP ≤ 54.00
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-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953863) is 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is UPBKBKHJFGVHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN5O7P/c1-17-6-7-19(13-22(17)36-2)21(33)15-39-40(35,38-14-18-4-3-5-20(27)12-18)11-10-37-9-8-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H3,28,30,31,34).
What are the key properties of 2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 589.97 g/mol, XLogP of 4.00, 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-[(3-chlorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).