8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione

C25H31N5O2 — CID 124905387

IUPAC8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
SMILESCCCCn1c(CN2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O2/c1-2-3-11-29-20(15-28-14-19-17-9-10-18(12-17)21(19)28)26-23-22(29)24(31)27-25(32)30(23)13-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3,(H,27,31,32)/t17-,18-,19-,21-/m0/s1
InChIKeyTVHAWHHJVLOHJE-IWFBPKFRSA-N
MW433.56 g/mol
LogP2.96
Rot. Bonds7

About 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione

8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione (PubChem CID 124905387) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
PubChem CID124905387
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
SMILESCCCCn1c(CN2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O2/c1-2-3-11-29-20(15-28-14-19-17-9-10-18(12-17)21(19)28)26-23-22(29)24(31)27-25(32)30(23)13-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3,(H,27,31,32)/t17-,18-,19-,21-/m0/s1
InChIKeyTVHAWHHJVLOHJE-IWFBPKFRSA-N
XLogP2.96
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
CID 42925645
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
CID 39005098
3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
CID 38980079
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione?
The IUPAC name of 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione (CID 124905387) is 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione?
The canonical SMILES for 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione is CCCCn1c(CN2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione?
The InChIKey is TVHAWHHJVLOHJE-IWFBPKFRSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-2-3-11-29-20(15-28-14-19-17-9-10-18(12-17)21(19)28)26-23-22(29)24(31)27-25(32)30(23)13-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3,(H,27,31,32)/t17-,18-,19-,21-/m0/s1.
What are the key properties of 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione?
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione has a molecular weight of 433.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione is sourced from PubChem (CID 124905387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).