8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione

C19H30N6O2 — CID 69480458

IUPAC8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione
SMILESCCN1c2c(c(=O)[nH]c(=O)n2C)N(CC=C(C)C)C1N1CCC2NCCC21
InChIInChI=1S/C19H30N6O2/c1-5-23-17-15(16(26)21-18(27)22(17)4)25(10-7-12(2)3)19(23)24-11-8-13-14(24)6-9-20-13/h7,13-14,19-20H,5-6,8-11H2,1-4H3,(H,21,26,27)
InChIKeyNRWMNDVAKSKQIT-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.41
Rot. Bonds4

About 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione

8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione (PubChem CID 69480458) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione
PubChem CID69480458
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione
SMILESCCN1c2c(c(=O)[nH]c(=O)n2C)N(CC=C(C)C)C1N1CCC2NCCC21
InChIInChI=1S/C19H30N6O2/c1-5-23-17-15(16(26)21-18(27)22(17)4)25(10-7-12(2)3)19(23)24-11-8-13-14(24)6-9-20-13/h7,13-14,19-20H,5-6,8-11H2,1-4H3,(H,21,26,27)
InChIKeyNRWMNDVAKSKQIT-UHFFFAOYSA-N
XLogP0.41
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione?
The IUPAC name of 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione (CID 69480458) is 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione.
What is the SMILES notation for 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione?
The canonical SMILES for 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione is CCN1c2c(c(=O)[nH]c(=O)n2C)N(CC=C(C)C)C1N1CCC2NCCC21.
What is the InChIKey of 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione?
The InChIKey is NRWMNDVAKSKQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-23-17-15(16(26)21-18(27)22(17)4)25(10-7-12(2)3)19(23)24-11-8-13-14(24)6-9-20-13/h7,13-14,19-20H,5-6,8-11H2,1-4H3,(H,21,26,27).
What are the key properties of 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione?
8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione has a molecular weight of 374.49 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-9-ethyl-3-methyl-7-(3-methylbut-2-enyl)-8H-purine-2,6-dione is sourced from PubChem (CID 69480458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).