1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate

C14H18N4O5S — CID 121396378

IUPAC1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate
SMILESCCC(OC(C)=O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C14H18N4O5S/c1-3-8(22-6(2)19)9-4-7(20)12(23-9)18-11-10(24-14(18)21)5-16-13(15)17-11/h5,7-9,12,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,9+,12-/m1/s1
InChIKeyOJEUDXXMKNXHST-UXSTWLAOSA-N
MW354.39 g/mol
LogP0.43
Rot. Bonds4

About 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate

1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate (PubChem CID 121396378) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate.

Molecular Properties

Compound Name1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate
PubChem CID121396378
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate
SMILESCCC(OC(C)=O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C14H18N4O5S/c1-3-8(22-6(2)19)9-4-7(20)12(23-9)18-11-10(24-14(18)21)5-16-13(15)17-11/h5,7-9,12,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,9+,12-/m1/s1
InChIKeyOJEUDXXMKNXHST-UXSTWLAOSA-N
XLogP0.43
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
CID 145154851
(3S)-3-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]-2-[(1S)-1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl]pentanoic acid
CID 175189657
[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
CID 159298897
[(3R)-3-[(2R,3S,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]butyl] hydrogen carbonate
CID 154030785
[(1R)-1-[(2R,3S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] 2,2-dimethylpropanoate
CID 163415459
[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 163650628
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 24780399
1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methylsulfanyloxolan-2-yl]propyl acetate
CID 137108758
[(2S)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 70667580
2-[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]acetic acid
CID 137051706
5-amino-3-(3-ethyl-5-propyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 166775151
5-amino-3-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273177

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate?
The IUPAC name of 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate (CID 121396378) is 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate.
What is the SMILES notation for 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate?
The canonical SMILES for 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate is CCC(OC(C)=O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1.
What is the InChIKey of 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate?
The InChIKey is OJEUDXXMKNXHST-UXSTWLAOSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-3-8(22-6(2)19)9-4-7(20)12(23-9)18-11-10(24-14(18)21)5-16-13(15)17-11/h5,7-9,12,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,9+,12-/m1/s1.
What are the key properties of 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate?
1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate has a molecular weight of 354.39 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate is sourced from PubChem (CID 121396378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).