3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol

C8H15N5O2S — CID 122373744

IUPAC3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol
SMILESNc1nc(N)nc(CCSCC(O)CO)n1
InChIInChI=1S/C8H15N5O2S/c9-7-11-6(12-8(10)13-7)1-2-16-4-5(15)3-14/h5,14-15H,1-4H2,(H4,9,10,11,12,13)
InChIKeyPYQSCNWTJQPDKR-UHFFFAOYSA-N
MW245.31 g/mol
LogP-1.34
Rot. Bonds6

About 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol

3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol (PubChem CID 122373744) has the molecular formula C8H15N5O2S and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol
PubChem CID122373744
Molecular FormulaC8H15N5O2S
Molecular Weight245.31 g/mol
Exact Mass245.09
IUPAC Name3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol
SMILESNc1nc(N)nc(CCSCC(O)CO)n1
InChIInChI=1S/C8H15N5O2S/c9-7-11-6(12-8(10)13-7)1-2-16-4-5(15)3-14/h5,14-15H,1-4H2,(H4,9,10,11,12,13)
InChIKeyPYQSCNWTJQPDKR-UHFFFAOYSA-N
XLogP-1.34
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol (CID 122373744) is 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol is Nc1nc(N)nc(CCSCC(O)CO)n1.
What is the InChIKey of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol?
The InChIKey is PYQSCNWTJQPDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S/c9-7-11-6(12-8(10)13-7)1-2-16-4-5(15)3-14/h5,14-15H,1-4H2,(H4,9,10,11,12,13).
What are the key properties of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol?
3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol has a molecular weight of 245.31 g/mol, XLogP of -1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 122373744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).