3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione

C23H27N5O4 — CID 11612570

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H27N5O4/c1-15(2)10-12-27-19-20(25-22(27)32-17-9-11-24-13-17)26(3)23(31)28(21(19)30)14-18(29)16-7-5-4-6-8-16/h4-8,10,17,24H,9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyDCHXUYKURCFYFH-KRWDZBQOSA-N
MW437.50 g/mol
LogP1.49
Rot. Bonds7

About 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione

3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione (PubChem CID 11612570) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione
PubChem CID11612570
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H27N5O4/c1-15(2)10-12-27-19-20(25-22(27)32-17-9-11-24-13-17)26(3)23(31)28(21(19)30)14-18(29)16-7-5-4-6-8-16/h4-8,10,17,24H,9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyDCHXUYKURCFYFH-KRWDZBQOSA-N
XLogP1.49
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione (CID 11612570) is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione is CC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione?
The InChIKey is DCHXUYKURCFYFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15(2)10-12-27-19-20(25-22(27)32-17-9-11-24-13-17)26(3)23(31)28(21(19)30)14-18(29)16-7-5-4-6-8-16/h4-8,10,17,24H,9,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione is sourced from PubChem (CID 11612570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).