2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid

C13H16N4O5S2 — CID 134310335

IUPAC2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H]([C@H](C)O)S[C@H]1CC(=O)O
InChIInChI=1S/C13H16N4O5S2/c1-4-8-9(16-12(14)15-4)17(13(21)24-8)10-6(3-7(19)20)23-11(22-10)5(2)18/h5-6,10-11,18H,3H2,1-2H3,(H,19,20)(H2,14,15,16)/t5-,6-,10+,11-/m0/s1
InChIKeyBMMJUNIYNBURQK-PZSGYLRBSA-N
MW372.43 g/mol
LogP0.56
Rot. Bonds4

About 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid

2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid (PubChem CID 134310335) has the molecular formula C13H16N4O5S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
PubChem CID134310335
Molecular FormulaC13H16N4O5S2
Molecular Weight372.43 g/mol
Exact Mass372.06
IUPAC Name2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H]([C@H](C)O)S[C@H]1CC(=O)O
InChIInChI=1S/C13H16N4O5S2/c1-4-8-9(16-12(14)15-4)17(13(21)24-8)10-6(3-7(19)20)23-11(22-10)5(2)18/h5-6,10-11,18H,3H2,1-2H3,(H,19,20)(H2,14,15,16)/t5-,6-,10+,11-/m0/s1
InChIKeyBMMJUNIYNBURQK-PZSGYLRBSA-N
XLogP0.56
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid (CID 134310335) is 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid is Cc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H]([C@H](C)O)S[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The InChIKey is BMMJUNIYNBURQK-PZSGYLRBSA-N. The full InChI is InChI=1S/C13H16N4O5S2/c1-4-8-9(16-12(14)15-4)17(13(21)24-8)10-6(3-7(19)20)23-11(22-10)5(2)18/h5-6,10-11,18H,3H2,1-2H3,(H,19,20)(H2,14,15,16)/t5-,6-,10+,11-/m0/s1.
What are the key properties of 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid is sourced from PubChem (CID 134310335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).