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

C24H29N5O4 — CID 66963065

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione
SMILESCC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H29N5O4/c1-16(2)11-13-28-20-21(26-23(28)33-15-18-10-7-12-25-18)27(3)24(32)29(22(20)31)14-19(30)17-8-5-4-6-9-17/h4-6,8-9,11,18,25H,7,10,12-15H2,1-3H3/t18-/m0/s1
InChIKeyRLWGBVWGAYUQRU-SFHVURJKSA-N
MW451.53 g/mol
LogP1.88
Rot. Bonds8

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

3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione (PubChem CID 66963065) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione
PubChem CID66963065
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione
SMILESCC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H29N5O4/c1-16(2)11-13-28-20-21(26-23(28)33-15-18-10-7-12-25-18)27(3)24(32)29(22(20)31)14-19(30)17-8-5-4-6-9-17/h4-6,8-9,11,18,25H,7,10,12-15H2,1-3H3/t18-/m0/s1
InChIKeyRLWGBVWGAYUQRU-SFHVURJKSA-N
XLogP1.88
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.88
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-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione (CID 66963065) is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione is CC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione?
The InChIKey is RLWGBVWGAYUQRU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16(2)11-13-28-20-21(26-23(28)33-15-18-10-7-12-25-18)27(3)24(32)29(22(20)31)14-19(30)17-8-5-4-6-9-17/h4-6,8-9,11,18,25H,7,10,12-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione has a molecular weight of 451.53 g/mol, XLogP of 1.88, 8 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-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione is sourced from PubChem (CID 66963065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).