[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate

C27H23N5O5S — CID 141333631

IUPAC[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate
SMILESCn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc(COS(C)(=O)=O)n2Cc1ccccc1C#N
InChIInChI=1S/C27H23N5O5S/c1-30-25-24(26(33)32(27(30)34)16-21-12-7-11-18-8-5-6-13-22(18)21)31(23(29-25)17-37-38(2,35)36)15-20-10-4-3-9-19(20)14-28/h3-13H,15-17H2,1-2H3
InChIKeyXJYKRUCGHUBWFF-UHFFFAOYSA-N
MW529.58 g/mol
LogP2.49
Rot. Bonds7

About [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate

[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate (PubChem CID 141333631) has the molecular formula C27H23N5O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate
PubChem CID141333631
Molecular FormulaC27H23N5O5S
Molecular Weight529.58 g/mol
Exact Mass529.14
IUPAC Name[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate
SMILESCn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc(COS(C)(=O)=O)n2Cc1ccccc1C#N
InChIInChI=1S/C27H23N5O5S/c1-30-25-24(26(33)32(27(30)34)16-21-12-7-11-18-8-5-6-13-22(18)21)31(23(29-25)17-37-38(2,35)36)15-20-10-4-3-9-19(20)14-28/h3-13H,15-17H2,1-2H3
InChIKeyXJYKRUCGHUBWFF-UHFFFAOYSA-N
XLogP2.49
TPSA128.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-cyanophenyl)methyl methanesulfonate
CID 107936439
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 69055111
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
(4R)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41334218
2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3342551
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515

Frequently Asked Questions

What is the IUPAC name of [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate?
The IUPAC name of [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate (CID 141333631) is [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate.
What is the SMILES notation for [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate?
The canonical SMILES for [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate is Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc(COS(C)(=O)=O)n2Cc1ccccc1C#N.
What is the InChIKey of [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate?
The InChIKey is XJYKRUCGHUBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-30-25-24(26(33)32(27(30)34)16-21-12-7-11-18-8-5-6-13-22(18)21)31(23(29-25)17-37-38(2,35)36)15-20-10-4-3-9-19(20)14-28/h3-13H,15-17H2,1-2H3.
What are the key properties of [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate?
[7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate has a molecular weight of 529.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-cyanophenyl)methyl]-3-methyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-8-yl]methyl methanesulfonate is sourced from PubChem (CID 141333631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).