1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione

C19H20N6O2S — CID 17434327

IUPAC1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione
SMILESC=CCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc21
InChIInChI=1S/C19H20N6O2S/c1-4-9-25-14-8-6-5-7-13(14)21-18(25)28-11-10-24-12-20-16-15(24)17(26)23(3)19(27)22(16)2/h4-8,12H,1,9-11H2,2-3H3
InChIKeyLOTGJEJWCMOKDK-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.76
Rot. Bonds6

About 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 17434327) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione
PubChem CID17434327
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione
SMILESC=CCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc21
InChIInChI=1S/C19H20N6O2S/c1-4-9-25-14-8-6-5-7-13(14)21-18(25)28-11-10-24-12-20-16-15(24)17(26)23(3)19(27)22(16)2/h4-8,12H,1,9-11H2,2-3H3
InChIKeyLOTGJEJWCMOKDK-UHFFFAOYSA-N
XLogP1.76
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione (CID 17434327) is 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione is C=CCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc21.
What is the InChIKey of 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is LOTGJEJWCMOKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-4-9-25-14-8-6-5-7-13(14)21-18(25)28-11-10-24-12-20-16-15(24)17(26)23(3)19(27)22(16)2/h4-8,12H,1,9-11H2,2-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 396.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 17434327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).