8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C19H28N6O2 — CID 68688839

IUPAC8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N3CC[C@H]4NCC[C@H]43)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-5-23-17(26)15-16(22(4)19(23)27)21-18(25(15)10-7-12(2)3)24-11-8-13-14(24)6-9-20-13/h7,13-14,20H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyUHXLSPPVAKIJHF-ZIAGYGMSSA-N
MW372.47 g/mol
LogP0.82
Rot. Bonds4

About 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 68688839) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID68688839
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N3CC[C@H]4NCC[C@H]43)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-5-23-17(26)15-16(22(4)19(23)27)21-18(25(15)10-7-12(2)3)24-11-8-13-14(24)6-9-20-13/h7,13-14,20H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyUHXLSPPVAKIJHF-ZIAGYGMSSA-N
XLogP0.82
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione
CID 66953722
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[1-(2H-tetrazol-5-yl)ethyl]purine-2,6-dione
CID 66953717
[(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 66953396
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66953606
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936

Frequently Asked Questions

What is the IUPAC name of 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 68688839) is 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CCn1c(=O)c2c(nc(N3CC[C@H]4NCC[C@H]43)n2CC=C(C)C)n(C)c1=O.
What is the InChIKey of 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is UHXLSPPVAKIJHF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-5-23-17(26)15-16(22(4)19(23)27)21-18(25(15)10-7-12(2)3)24-11-8-13-14(24)6-9-20-13/h7,13-14,20H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 68688839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).