2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one

C8H11N5OS — CID 170275131

IUPAC2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one
SMILESCSCC1=Nc2c(nc(N)[nH]c2=O)NC1
InChIInChI=1S/C8H11N5OS/c1-15-3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h2-3H2,1H3,(H4,9,10,12,13,14)
InChIKeyZFYCVDCPILDCDW-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.21
Rot. Bonds2

About 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one

2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one (PubChem CID 170275131) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one
PubChem CID170275131
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one
SMILESCSCC1=Nc2c(nc(N)[nH]c2=O)NC1
InChIInChI=1S/C8H11N5OS/c1-15-3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h2-3H2,1H3,(H4,9,10,12,13,14)
InChIKeyZFYCVDCPILDCDW-UHFFFAOYSA-N
XLogP0.21
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one (CID 170275131) is 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one is CSCC1=Nc2c(nc(N)[nH]c2=O)NC1.
What is the InChIKey of 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one?
The InChIKey is ZFYCVDCPILDCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-15-3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h2-3H2,1H3,(H4,9,10,12,13,14).
What are the key properties of 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one?
2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one has a molecular weight of 225.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(methylsulfanylmethyl)-7,8-dihydro-3H-pteridin-4-one is sourced from PubChem (CID 170275131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).