N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide

C11H16N4O4S — CID 162485187

IUPACN-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide
SMILESCCC(=O)Nc1ncn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)n1
InChIInChI=1S/C11H16N4O4S/c1-2-8(18)13-10-12-5-15(11(19)14-10)9-3-6(17)7(4-16)20-9/h5-7,9,16-17H,2-4H2,1H3,(H,13,14,18,19)/t6-,7-,9-/m1/s1
InChIKeyBWYBYTOPJLITBV-ZXFLCMHBSA-N
MW300.34 g/mol
LogP-0.66
Rot. Bonds4

About N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide

N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide (PubChem CID 162485187) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide
PubChem CID162485187
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC NameN-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide
SMILESCCC(=O)Nc1ncn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)n1
InChIInChI=1S/C11H16N4O4S/c1-2-8(18)13-10-12-5-15(11(19)14-10)9-3-6(17)7(4-16)20-9/h5-7,9,16-17H,2-4H2,1H3,(H,13,14,18,19)/t6-,7-,9-/m1/s1
InChIKeyBWYBYTOPJLITBV-ZXFLCMHBSA-N
XLogP-0.66
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide?
The IUPAC name of N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide (CID 162485187) is N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide.
What is the SMILES notation for N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide?
The canonical SMILES for N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide is CCC(=O)Nc1ncn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)n1.
What is the InChIKey of N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide?
The InChIKey is BWYBYTOPJLITBV-ZXFLCMHBSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-2-8(18)13-10-12-5-15(11(19)14-10)9-3-6(17)7(4-16)20-9/h5-7,9,16-17H,2-4H2,1H3,(H,13,14,18,19)/t6-,7-,9-/m1/s1.
What are the key properties of N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide?
N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide has a molecular weight of 300.34 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide is sourced from PubChem (CID 162485187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).