8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione

C26H36N6O3S — CID 66996348

IUPAC8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCN2C=CSC2)c1=O
InChIInChI=1S/C26H36N6O3S/c1-3-11-32-25(34)23-24(31(26(32)35)14-13-29-15-16-36-19-29)28-22(17-20-8-6-5-7-9-20)30(23)12-10-27-18-21(33)4-2/h5-9,15-16,21,27,33H,3-4,10-14,17-19H2,1-2H3
InChIKeyMDSWOMZRPBGFOT-UHFFFAOYSA-N
MW512.68 g/mol
LogP2.20
Rot. Bonds13

About 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione

8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione (PubChem CID 66996348) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
PubChem CID66996348
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCN2C=CSC2)c1=O
InChIInChI=1S/C26H36N6O3S/c1-3-11-32-25(34)23-24(31(26(32)35)14-13-29-15-16-36-19-29)28-22(17-20-8-6-5-7-9-20)30(23)12-10-27-18-21(33)4-2/h5-9,15-16,21,27,33H,3-4,10-14,17-19H2,1-2H3
InChIKeyMDSWOMZRPBGFOT-UHFFFAOYSA-N
XLogP2.20
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
CID 66995909
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione
CID 66996349
8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-(2-phenylethyl)purine-2,6-dione
CID 11318783
3-[2-(2-aminophenyl)ethyl]-8-[(4-fluoro-1,2-thiazol-3-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995870
3-[2-(2-fluorophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-8-(pyrazin-2-ylmethyl)purine-2,6-dione
CID 66995902
4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
CID 91070317
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
3-[2-(2-aminophenyl)ethyl]-8-[(5-chloro-1,2-oxazol-4-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66995859
3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
CID 66995676
3-[2-(2,4-diaminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-propylpurine-2,6-dione
CID 66996437
6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide
CID 68998604
4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid
CID 91542732

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The IUPAC name of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione (CID 66996348) is 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCN2C=CSC2)c1=O.
What is the InChIKey of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
The InChIKey is MDSWOMZRPBGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-3-11-32-25(34)23-24(31(26(32)35)14-13-29-15-16-36-19-29)28-22(17-20-8-6-5-7-9-20)30(23)12-10-27-18-21(33)4-2/h5-9,15-16,21,27,33H,3-4,10-14,17-19H2,1-2H3.
What are the key properties of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione?
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione has a molecular weight of 512.68 g/mol, XLogP of 2.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 66996348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).