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

C15H20N4O5S2 — CID 137108758

IUPAC1-[(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
SMILESCCC(OC(C)=O)[C@@H]1C[C@@H](SC)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C15H20N4O5S2/c1-4-7(23-6(2)20)8-5-9(25-3)13(24-8)19-11-10(26-15(19)22)12(21)18-14(16)17-11/h7-9,13H,4-5H2,1-3H3,(H3,16,17,18,21)/t7?,8-,9+,13+/m0/s1
InChIKeyGXWAULKDYUDSPC-SNRZFYHUSA-N
MW400.48 g/mol
LogP1.09
Rot. Bonds5

About 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

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 (PubChem CID 137108758) has the molecular formula C15H20N4O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID137108758
Molecular FormulaC15H20N4O5S2
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC Name1-[(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
SMILESCCC(OC(C)=O)[C@@H]1C[C@@H](SC)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C15H20N4O5S2/c1-4-7(23-6(2)20)8-5-9(25-3)13(24-8)19-11-10(26-15(19)22)12(21)18-14(16)17-11/h7-9,13H,4-5H2,1-3H3,(H3,16,17,18,21)/t7?,8-,9+,13+/m0/s1
InChIKeyGXWAULKDYUDSPC-SNRZFYHUSA-N
XLogP1.09
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108736
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108711
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 135453230
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
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
CID 145185603
5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108756
[(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
2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
CID 175110755
5-amino-3-[(2R,3S,5R)-5-ethyl-3-(2-hydroxypropan-2-yl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 162121995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(OC(C)=O)[C@@H]1C[C@@H](SC)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 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?
The InChIKey is GXWAULKDYUDSPC-SNRZFYHUSA-N. The full InChI is InChI=1S/C15H20N4O5S2/c1-4-7(23-6(2)20)8-5-9(25-3)13(24-8)19-11-10(26-15(19)22)12(21)18-14(16)17-11/h7-9,13H,4-5H2,1-3H3,(H3,16,17,18,21)/t7?,8-,9+,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.48 g/mol, XLogP of 1.09, 5 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-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methylsulfanyloxolan-2-yl]propyl acetate is sourced from PubChem (CID 137108758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).