8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol

C21H25N5O3S — CID 145335825

IUPAC8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol
SMILESCn1c(N)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C.OC1CCCC1
InChIInChI=1S/C16H15N5O2S.C5H10O/c1-19-12-13(18-15(19)17)20(2)16(23)21(14(12)22)8-9-3-4-11-10(7-9)5-6-24-11;6-5-3-1-2-4-5/h3-7H,8H2,1-2H3,(H2,17,18);5-6H,1-4H2
InChIKeyZAHSVOGVRYCBAE-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.20
Rot. Bonds2

About 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol

8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol (PubChem CID 145335825) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol.

Molecular Properties

Compound Name8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol
PubChem CID145335825
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol
SMILESCn1c(N)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C.OC1CCCC1
InChIInChI=1S/C16H15N5O2S.C5H10O/c1-19-12-13(18-15(19)17)20(2)16(23)21(14(12)22)8-9-3-4-11-10(7-9)5-6-24-11;6-5-3-1-2-4-5/h3-7H,8H2,1-2H3,(H2,17,18);5-6H,1-4H2
InChIKeyZAHSVOGVRYCBAE-UHFFFAOYSA-N
XLogP2.20
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 129269237
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129249426
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996
1-[(3,4-dichlorophenyl)methyl]-8-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol?
The IUPAC name of 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol (CID 145335825) is 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol.
What is the SMILES notation for 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol?
The canonical SMILES for 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol is Cn1c(N)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C.OC1CCCC1.
What is the InChIKey of 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol?
The InChIKey is ZAHSVOGVRYCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S.C5H10O/c1-19-12-13(18-15(19)17)20(2)16(23)21(14(12)22)8-9-3-4-11-10(7-9)5-6-24-11;6-5-3-1-2-4-5/h3-7H,8H2,1-2H3,(H2,17,18);5-6H,1-4H2.
What are the key properties of 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol?
8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol has a molecular weight of 427.53 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-(1-benzothiophen-5-ylmethyl)-3,7-dimethylpurine-2,6-dione;cyclopentanol is sourced from PubChem (CID 145335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).