5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol

C14H11N5OS — CID 57202721

IUPAC5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
SMILESOc1cc2cc(CSc3ncnc4nc[nH]c34)ccc2[nH]1
InChIInChI=1S/C14H11N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7,19-20H,5H2,(H,15,16,17,18)
InChIKeyVKZVMLHHWRIBBW-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.83
Rot. Bonds3

About 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol

5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol (PubChem CID 57202721) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol.

Molecular Properties

Compound Name5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
PubChem CID57202721
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
SMILESOc1cc2cc(CSc3ncnc4nc[nH]c34)ccc2[nH]1
InChIInChI=1S/C14H11N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7,19-20H,5H2,(H,15,16,17,18)
InChIKeyVKZVMLHHWRIBBW-UHFFFAOYSA-N
XLogP2.83
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol?
The IUPAC name of 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol (CID 57202721) is 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol.
What is the SMILES notation for 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol?
The canonical SMILES for 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol is Oc1cc2cc(CSc3ncnc4nc[nH]c34)ccc2[nH]1.
What is the InChIKey of 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol?
The InChIKey is VKZVMLHHWRIBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c20-11-4-9-3-8(1-2-10(9)19-11)5-21-14-12-13(16-6-15-12)17-7-18-14/h1-4,6-7,19-20H,5H2,(H,15,16,17,18).
What are the key properties of 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol?
5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol has a molecular weight of 297.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol is sourced from PubChem (CID 57202721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).