3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione

C20H23N5O5S — CID 2998035

IUPAC3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC
InChIInChI=1S/C20H23N5O5S/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-25-19(27)13-8-6-7-9-14(13)31(25,29)30/h6-9H,3-5,10-12H2,1-2H3,(H,22,26,28)
InChIKeyQJVOBKRIKBPZFX-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.44
Rot. Bonds7

About 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione

3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 2998035) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione
PubChem CID2998035
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC
InChIInChI=1S/C20H23N5O5S/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-25-19(27)13-8-6-7-9-14(13)31(25,29)30/h6-9H,3-5,10-12H2,1-2H3,(H,22,26,28)
InChIKeyQJVOBKRIKBPZFX-UHFFFAOYSA-N
XLogP1.44
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione (CID 2998035) is 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC.
What is the InChIKey of 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is QJVOBKRIKBPZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-25-19(27)13-8-6-7-9-14(13)31(25,29)30/h6-9H,3-5,10-12H2,1-2H3,(H,22,26,28).
What are the key properties of 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione?
3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 445.50 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 2998035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).