1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one

C12H14N6O2S — CID 168671952

IUPAC1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CS)CC2=O)nc2ncc(CO)nc12
InChIInChI=1S/C12H14N6O2S/c13-10-9-11(14-2-7(4-19)15-9)17-12(16-10)18-3-6(5-21)1-8(18)20/h2,6,19,21H,1,3-5H2,(H2,13,14,16,17)
InChIKeyDVIACTZIHSEQKL-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.22
Rot. Bonds3

About 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671952) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671952
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CS)CC2=O)nc2ncc(CO)nc12
InChIInChI=1S/C12H14N6O2S/c13-10-9-11(14-2-7(4-19)15-9)17-12(16-10)18-3-6(5-21)1-8(18)20/h2,6,19,21H,1,3-5H2,(H2,13,14,16,17)
InChIKeyDVIACTZIHSEQKL-UHFFFAOYSA-N
XLogP-0.22
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509271
1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(aminomethyl)pyrrolidin-2-one
CID 168661062
4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344
1-(6-amino-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663911
1-(4-chloro-6-methylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670618
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671847
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672276
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662484

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671952) is 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1nc(N2CC(CS)CC2=O)nc2ncc(CO)nc12.
What is the InChIKey of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is DVIACTZIHSEQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c13-10-9-11(14-2-7(4-19)15-9)17-12(16-10)18-3-6(5-21)1-8(18)20/h2,6,19,21H,1,3-5H2,(H2,13,14,16,17).
What are the key properties of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 306.35 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).