8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C28H29N5O4 — CID 11685887

IUPAC8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@@H]2c3ccccc3C[C@@H]2N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H29N5O4/c1-17(2)13-14-32-23-25(30-27(32)37-24-20-12-8-7-11-19(20)15-21(24)29)31(3)28(36)33(26(23)35)16-22(34)18-9-5-4-6-10-18/h4-13,21,24H,14-16,29H2,1-3H3/t21-,24+/m0/s1
InChIKeyABNFBBYFAOAGKP-XUZZJYLKSA-N
MW499.57 g/mol
LogP2.75
Rot. Bonds7

About 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 11685887) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID11685887
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@@H]2c3ccccc3C[C@@H]2N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H29N5O4/c1-17(2)13-14-32-23-25(30-27(32)37-24-20-12-8-7-11-19(20)15-21(24)29)31(3)28(36)33(26(23)35)16-22(34)18-9-5-4-6-10-18/h4-13,21,24H,14-16,29H2,1-3H3/t21-,24+/m0/s1
InChIKeyABNFBBYFAOAGKP-XUZZJYLKSA-N
XLogP2.75
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 11685887) is 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(O[C@@H]2c3ccccc3C[C@@H]2N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is ABNFBBYFAOAGKP-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17(2)13-14-32-23-25(30-27(32)37-24-20-12-8-7-11-19(20)15-21(24)29)31(3)28(36)33(26(23)35)16-22(34)18-9-5-4-6-10-18/h4-13,21,24H,14-16,29H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 499.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 11685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).