5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C13H18N4O4S2 — CID 137081977

IUPAC5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCCCCC(O)[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)CS1
InChIInChI=1S/C13H18N4O4S2/c1-2-3-4-6(18)11-21-7(5-22-11)17-9-8(23-13(17)20)10(19)16-12(14)15-9/h6-7,11,18H,2-5H2,1H3,(H3,14,15,16,19)/t6?,7-,11+/m1/s1
InChIKeyFIUZQTOHLAAGLX-ZDLXNRETSA-N
MW358.45 g/mol
LogP0.87
Rot. Bonds5

About 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 137081977) has the molecular formula C13H18N4O4S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID137081977
Molecular FormulaC13H18N4O4S2
Molecular Weight358.45 g/mol
Exact Mass358.08
IUPAC Name5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCCCCC(O)[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)CS1
InChIInChI=1S/C13H18N4O4S2/c1-2-3-4-6(18)11-21-7(5-22-11)17-9-8(23-13(17)20)10(19)16-12(14)15-9/h6-7,11,18H,2-5H2,1H3,(H3,14,15,16,19)/t6?,7-,11+/m1/s1
InChIKeyFIUZQTOHLAAGLX-ZDLXNRETSA-N
XLogP0.87
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione with MolForge

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Related Compounds

2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid
CID 137297161
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137176980
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-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
5-amino-3-[5-(nitrosomethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;ethane
CID 143018180
5-amino-3-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135438497
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
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
2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]acetic acid
CID 137297183
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide
CID 137297182
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 137081977) is 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is CCCCC(O)[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)CS1.
What is the InChIKey of 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is FIUZQTOHLAAGLX-ZDLXNRETSA-N. The full InChI is InChI=1S/C13H18N4O4S2/c1-2-3-4-6(18)11-21-7(5-22-11)17-9-8(23-13(17)20)10(19)16-12(14)15-9/h6-7,11,18H,2-5H2,1H3,(H3,14,15,16,19)/t6?,7-,11+/m1/s1.
What are the key properties of 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 358.45 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 137081977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).