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

C9H10N4O4S2 — CID 137176980

IUPAC5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2[C@@H]2CS[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H10N4O4S2/c10-8-11-6-5(7(15)12-8)19-9(16)13(6)3-2-18-4(1-14)17-3/h3-4,14H,1-2H2,(H3,10,11,12,15)/t3-,4-/m0/s1
InChIKeyLPGYOUIPRYDHLO-IMJSIDKUSA-N
MW302.34 g/mol
LogP-0.69
Rot. Bonds2

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

5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 137176980) has the molecular formula C9H10N4O4S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID137176980
Molecular FormulaC9H10N4O4S2
Molecular Weight302.34 g/mol
Exact Mass302.01
IUPAC Name5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2[C@@H]2CS[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H10N4O4S2/c10-8-11-6-5(7(15)12-8)19-9(16)13(6)3-2-18-4(1-14)17-3/h3-4,14H,1-2H2,(H3,10,11,12,15)/t3-,4-/m0/s1
InChIKeyLPGYOUIPRYDHLO-IMJSIDKUSA-N
XLogP-0.69
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
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
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid
CID 137098017
5-amino-3-[(2R,5R)-5-(2-hydroxyethyl)-3-oxooxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 143247513
5-amino-3-[5-(nitrosomethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;ethane
CID 143018180
[(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
5-amino-3-[3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775130
5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 149033705

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 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) is 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-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,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is Nc1nc2c(sc(=O)n2[C@@H]2CS[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is LPGYOUIPRYDHLO-IMJSIDKUSA-N. The full InChI is InChI=1S/C9H10N4O4S2/c10-8-11-6-5(7(15)12-8)19-9(16)13(6)3-2-18-4(1-14)17-3/h3-4,14H,1-2H2,(H3,10,11,12,15)/t3-,4-/m0/s1.
What are the key properties of 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 302.34 g/mol, XLogP of -0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 137176980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).