[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate

C23H28N8O4S — CID 167226421

IUPAC[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(OC(=O)n5ccnc5)C4)s3)c2n1
InChIInChI=1S/C23H28N8O4S/c1-2-3-10-34-21-27-19(24)18-20(28-21)31(22(32)26-18)13-17-5-4-16(36-17)12-29-8-6-15(11-29)35-23(33)30-9-7-25-14-30/h4-5,7,9,14-15H,2-3,6,8,10-13H2,1H3,(H,26,32)(H2,24,27,28)
InChIKeyCDYRBTCYACNMQP-UHFFFAOYSA-N
MW512.60 g/mol
LogP2.45
Rot. Bonds9

About [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate

[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate (PubChem CID 167226421) has the molecular formula C23H28N8O4S and a molecular weight of 512.60 g/mol. Its IUPAC name is [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate
PubChem CID167226421
Molecular FormulaC23H28N8O4S
Molecular Weight512.60 g/mol
Exact Mass512.20
IUPAC Name[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(OC(=O)n5ccnc5)C4)s3)c2n1
InChIInChI=1S/C23H28N8O4S/c1-2-3-10-34-21-27-19(24)18-20(28-21)31(22(32)26-18)13-17-5-4-16(36-17)12-29-8-6-15(11-29)35-23(33)30-9-7-25-14-30/h4-5,7,9,14-15H,2-3,6,8,10-13H2,1H3,(H,26,32)(H2,24,27,28)
InChIKeyCDYRBTCYACNMQP-UHFFFAOYSA-N
XLogP2.45
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate?
The IUPAC name of [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate (CID 167226421) is [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate.
What is the SMILES notation for [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate?
The canonical SMILES for [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(OC(=O)n5ccnc5)C4)s3)c2n1.
What is the InChIKey of [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate?
The InChIKey is CDYRBTCYACNMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4S/c1-2-3-10-34-21-27-19(24)18-20(28-21)31(22(32)26-18)13-17-5-4-16(36-17)12-29-8-6-15(11-29)35-23(33)30-9-7-25-14-30/h4-5,7,9,14-15H,2-3,6,8,10-13H2,1H3,(H,26,32)(H2,24,27,28).
What are the key properties of [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate?
[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 167226421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).