7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione

C22H26N6O4S — CID 41106078

IUPAC7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@H](C)O1
InChIInChI=1S/C22H26N6O4S/c1-13-11-27(12-14(2)31-13)20-24-18-17(19(29)25-21(30)26(18)3)28(20)9-6-10-33-22-23-15-7-4-5-8-16(15)32-22/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,25,29,30)/t13-,14-/m0/s1
InChIKeyWETBGSZZZZVKFD-KBPBESRZSA-N
MW470.56 g/mol
LogP2.36
Rot. Bonds6

About 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione (PubChem CID 41106078) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
PubChem CID41106078
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
SMILESC[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@H](C)O1
InChIInChI=1S/C22H26N6O4S/c1-13-11-27(12-14(2)31-13)20-24-18-17(19(29)25-21(30)26(18)3)28(20)9-6-10-33-22-23-15-7-4-5-8-16(15)32-22/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,25,29,30)/t13-,14-/m0/s1
InChIKeyWETBGSZZZZVKFD-KBPBESRZSA-N
XLogP2.36
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 25339931
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 98378464
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 3431973
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
CID 41106130
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 25305633
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
CID 40791731
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione (CID 41106078) is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione is C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@H](C)O1.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?
The InChIKey is WETBGSZZZZVKFD-KBPBESRZSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-13-11-27(12-14(2)31-13)20-24-18-17(19(29)25-21(30)26(18)3)28(20)9-6-10-33-22-23-15-7-4-5-8-16(15)32-22/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,25,29,30)/t13-,14-/m0/s1.
What are the key properties of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione has a molecular weight of 470.56 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 41106078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).