7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one

C19H25ClN4O4 — CID 129112667

IUPAC7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCN1c2nc(CCCO)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C19H25ClN4O4/c1-22-17-16(18(27)23(19(22)28)9-3-11-26)24(15(21-17)4-2-10-25)12-13-5-7-14(20)8-6-13/h5-8,19,25-26,28H,2-4,9-12H2,1H3
InChIKeyUBHRLIXCQJIIBO-UHFFFAOYSA-N
MW408.89 g/mol
LogP1.06
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one (PubChem CID 129112667) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one
PubChem CID129112667
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one
SMILESCN1c2nc(CCCO)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C19H25ClN4O4/c1-22-17-16(18(27)23(19(22)28)9-3-11-26)24(15(21-17)4-2-10-25)12-13-5-7-14(20)8-6-13/h5-8,19,25-26,28H,2-4,9-12H2,1H3
InChIKeyUBHRLIXCQJIIBO-UHFFFAOYSA-N
XLogP1.06
TPSA102.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one (CID 129112667) is 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one is CN1c2nc(CCCO)n(Cc3ccc(Cl)cc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
The InChIKey is UBHRLIXCQJIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-22-17-16(18(27)23(19(22)28)9-3-11-26)24(15(21-17)4-2-10-25)12-13-5-7-14(20)8-6-13/h5-8,19,25-26,28H,2-4,9-12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one has a molecular weight of 408.89 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one is sourced from PubChem (CID 129112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).