[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol

C12H15N5OS — CID 145039509

IUPAC[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol
SMILESNc1cc(SCc2cccc(CO)n2)c(N)c(N)n1
InChIInChI=1S/C12H15N5OS/c13-10-4-9(11(14)12(15)17-10)19-6-8-3-1-2-7(5-18)16-8/h1-4,18H,5-6,14H2,(H4,13,15,17)
InChIKeyXRAOLOBAVWFFIE-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.01
Rot. Bonds4

About [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol

[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol (PubChem CID 145039509) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol
PubChem CID145039509
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol
SMILESNc1cc(SCc2cccc(CO)n2)c(N)c(N)n1
InChIInChI=1S/C12H15N5OS/c13-10-4-9(11(14)12(15)17-10)19-6-8-3-1-2-7(5-18)16-8/h1-4,18H,5-6,14H2,(H4,13,15,17)
InChIKeyXRAOLOBAVWFFIE-UHFFFAOYSA-N
XLogP1.01
TPSA124.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol?
The IUPAC name of [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol (CID 145039509) is [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol is Nc1cc(SCc2cccc(CO)n2)c(N)c(N)n1.
What is the InChIKey of [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol?
The InChIKey is XRAOLOBAVWFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c13-10-4-9(11(14)12(15)17-10)19-6-8-3-1-2-7(5-18)16-8/h1-4,18H,5-6,14H2,(H4,13,15,17).
What are the key properties of [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol?
[6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol has a molecular weight of 277.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]-2-pyridinyl]methanol is sourced from PubChem (CID 145039509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).