1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one

C20H28N4OS — CID 22402384

IUPAC1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4OS/c1-3-5-23-16-15(17(26)24(6-4-2)19(23)25)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
InChIKeyMUGKEVWDYPDANT-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.15
Rot. Bonds5

About 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one

1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (PubChem CID 22402384) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
PubChem CID22402384
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4OS/c1-3-5-23-16-15(17(26)24(6-4-2)19(23)25)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
InChIKeyMUGKEVWDYPDANT-UHFFFAOYSA-N
XLogP4.15
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The IUPAC name of 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (CID 22402384) is 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.
What is the SMILES notation for 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The canonical SMILES for 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is CCCn1c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The InChIKey is MUGKEVWDYPDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-5-23-16-15(17(26)24(6-4-2)19(23)25)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22).
What are the key properties of 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one has a molecular weight of 372.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is sourced from PubChem (CID 22402384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).