8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

C21H28N10O3S — CID 74739298

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(CCO)CC1)N2CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H28N10O3S/c1-27-17-16(18(33)23-20(27)34)30(19(22-17)29-9-7-28(8-10-29)11-13-32)12-14-35-21-24-25-26-31(21)15-5-3-2-4-6-15/h2-6,16-17,32H,7-14H2,1H3,(H,23,33,34)
InChIKeyYDIBHYUVOFUGJO-UHFFFAOYSA-N
MW500.59 g/mol
LogP-1.09
Rot. Bonds7

About 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (PubChem CID 74739298) has the molecular formula C21H28N10O3S and a molecular weight of 500.59 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
PubChem CID74739298
Molecular FormulaC21H28N10O3S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(CCO)CC1)N2CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H28N10O3S/c1-27-17-16(18(33)23-20(27)34)30(19(22-17)29-9-7-28(8-10-29)11-13-32)12-14-35-21-24-25-26-31(21)15-5-3-2-4-6-15/h2-6,16-17,32H,7-14H2,1H3,(H,23,33,34)
InChIKeyYDIBHYUVOFUGJO-UHFFFAOYSA-N
XLogP-1.09
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78374114
8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78325772
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78304908
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
2-[4-(1-phenyltetrazol-5-yl)-1,4-diazepan-1-yl]ethanol
CID 63309679
ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
CID 78376742

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (CID 74739298) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCN(CCO)CC1)N2CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is YDIBHYUVOFUGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O3S/c1-27-17-16(18(33)23-20(27)34)30(19(22-17)29-9-7-28(8-10-29)11-13-32)12-14-35-21-24-25-26-31(21)15-5-3-2-4-6-15/h2-6,16-17,32H,7-14H2,1H3,(H,23,33,34).
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 500.59 g/mol, XLogP of -1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74739298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).