6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one

C19H26N6O3S — CID 164596670

IUPAC6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(O)C4)s3)c2n1
InChIInChI=1S/C19H26N6O3S/c1-2-3-8-28-18-22-16(20)15-17(23-18)25(19(27)21-15)11-14-5-4-13(29-14)10-24-7-6-12(26)9-24/h4-5,12,26H,2-3,6-11H2,1H3,(H,21,27)(H2,20,22,23)
InChIKeyMQHWLVWRUUWVSP-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.56
Rot. Bonds8

About 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one (PubChem CID 164596670) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
PubChem CID164596670
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(O)C4)s3)c2n1
InChIInChI=1S/C19H26N6O3S/c1-2-3-8-28-18-22-16(20)15-17(23-18)25(19(27)21-15)11-14-5-4-13(29-14)10-24-7-6-12(26)9-24/h4-5,12,26H,2-3,6-11H2,1H3,(H,21,27)(H2,20,22,23)
InChIKeyMQHWLVWRUUWVSP-UHFFFAOYSA-N
XLogP1.56
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one (CID 164596670) is 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(O)C4)s3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one?
The InChIKey is MQHWLVWRUUWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-2-3-8-28-18-22-16(20)15-17(23-18)25(19(27)21-15)11-14-5-4-13(29-14)10-24-7-6-12(26)9-24/h4-5,12,26H,2-3,6-11H2,1H3,(H,21,27)(H2,20,22,23).
What are the key properties of 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one has a molecular weight of 418.52 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 164596670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).