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

C12H14N4O5S2 — CID 134310313

IUPAC2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)S[C@H]1CC(=O)O
InChIInChI=1S/C12H14N4O5S2/c1-4-8-9(15-11(13)14-4)16(12(20)23-8)10-5(2-6(18)19)22-7(3-17)21-10/h5,7,10,17H,2-3H2,1H3,(H,18,19)(H2,13,14,15)/t5-,7-,10+/m0/s1
InChIKeyXFFQCEDYUCSLIZ-YCRQMBEESA-N
MW358.40 g/mol
LogP0.17
Rot. Bonds4

About 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid (PubChem CID 134310313) has the molecular formula C12H14N4O5S2 and a molecular weight of 358.40 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-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid
PubChem CID134310313
Molecular FormulaC12H14N4O5S2
Molecular Weight358.40 g/mol
Exact Mass358.04
IUPAC Name2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)S[C@H]1CC(=O)O
InChIInChI=1S/C12H14N4O5S2/c1-4-8-9(15-11(13)14-4)16(12(20)23-8)10-5(2-6(18)19)22-7(3-17)21-10/h5,7,10,17H,2-3H2,1H3,(H,18,19)(H2,13,14,15)/t5-,7-,10+/m0/s1
InChIKeyXFFQCEDYUCSLIZ-YCRQMBEESA-N
XLogP0.17
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid (CID 134310313) is 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid is Cc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid?
The InChIKey is XFFQCEDYUCSLIZ-YCRQMBEESA-N. The full InChI is InChI=1S/C12H14N4O5S2/c1-4-8-9(15-11(13)14-4)16(12(20)23-8)10-5(2-6(18)19)22-7(3-17)21-10/h5,7,10,17H,2-3H2,1H3,(H,18,19)(H2,13,14,15)/t5-,7-,10+/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-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 0.17, 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-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetic acid is sourced from PubChem (CID 134310313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).