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

C14H18N4O5S — CID 121465408

IUPAC[(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)O)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21
InChIInChI=1S/C14H18N4O5S/c1-5-10-11(17-13(15)16-5)18(14(21)24-10)12-9(22-7(3)20)4-8(23-12)6(2)19/h6,8-9,12,19H,4H2,1-3H3,(H2,15,16,17)/t6?,8-,9+,12+/m0/s1
InChIKeyNQAPDXPCWPFTHH-SYZHTIEJSA-N
MW354.39 g/mol
LogP0.34
Rot. Bonds3

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

[(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate (PubChem CID 121465408) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate
PubChem CID121465408
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name[(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)O)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21
InChIInChI=1S/C14H18N4O5S/c1-5-10-11(17-13(15)16-5)18(14(21)24-10)12-9(22-7(3)20)4-8(23-12)6(2)19/h6,8-9,12,19H,4H2,1-3H3,(H2,15,16,17)/t6?,8-,9+,12+/m0/s1
InChIKeyNQAPDXPCWPFTHH-SYZHTIEJSA-N
XLogP0.34
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate (CID 121465408) is [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(C)O)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21.
What is the InChIKey of [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate?
The InChIKey is NQAPDXPCWPFTHH-SYZHTIEJSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-5-10-11(17-13(15)16-5)18(14(21)24-10)12-9(22-7(3)20)4-8(23-12)6(2)19/h6,8-9,12,19H,4H2,1-3H3,(H2,15,16,17)/t6?,8-,9+,12+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate?
[(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate has a molecular weight of 354.39 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(1-hydroxyethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 121465408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).