1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one

C18H23Cl2N5O4 — CID 129269569

IUPAC1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one
SMILESCOCN1c2nc(NCCCO)n(C)c2C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1O
InChIInChI=1S/C18H23Cl2N5O4/c1-23-14-15(22-17(23)21-6-3-7-26)25(10-29-2)18(28)24(16(14)27)9-11-4-5-12(19)13(20)8-11/h4-5,8,18,26,28H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyONKJXIOIHUZHQW-UHFFFAOYSA-N
MW444.32 g/mol
LogP1.86
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one

1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one (PubChem CID 129269569) has the molecular formula C18H23Cl2N5O4 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one
PubChem CID129269569
Molecular FormulaC18H23Cl2N5O4
Molecular Weight444.32 g/mol
Exact Mass443.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one
SMILESCOCN1c2nc(NCCCO)n(C)c2C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1O
InChIInChI=1S/C18H23Cl2N5O4/c1-23-14-15(22-17(23)21-6-3-7-26)25(10-29-2)18(28)24(16(14)27)9-11-4-5-12(19)13(20)8-11/h4-5,8,18,26,28H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyONKJXIOIHUZHQW-UHFFFAOYSA-N
XLogP1.86
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one (CID 129269569) is 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one is COCN1c2nc(NCCCO)n(C)c2C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one?
The InChIKey is ONKJXIOIHUZHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O4/c1-23-14-15(22-17(23)21-6-3-7-26)25(10-29-2)18(28)24(16(14)27)9-11-4-5-12(19)13(20)8-11/h4-5,8,18,26,28H,3,6-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one?
1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one has a molecular weight of 444.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one is sourced from PubChem (CID 129269569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).