7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C20H22N6O3S — CID 647184

IUPAC7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1
InChIInChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-4-5-10-25)11-6-12-30-20-21-13-7-2-3-8-14(13)29-20/h2-3,7-8H,4-6,9-12H2,1H3,(H,23,27,28)
InChIKeyIRHAVPMKUGWQIE-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.35
Rot. Bonds6

About 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 647184) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID647184
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1
InChIInChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-4-5-10-25)11-6-12-30-20-21-13-7-2-3-8-14(13)29-20/h2-3,7-8H,4-6,9-12H2,1H3,(H,23,27,28)
InChIKeyIRHAVPMKUGWQIE-UHFFFAOYSA-N
XLogP2.35
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 647184) is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is IRHAVPMKUGWQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-4-5-10-25)11-6-12-30-20-21-13-7-2-3-8-14(13)29-20/h2-3,7-8H,4-6,9-12H2,1H3,(H,23,27,28).
What are the key properties of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 426.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 647184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).