(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

C26H32N8O8S2 — CID 175189657

IUPAC(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
SMILESCC[C@@H](C(C(=O)O)[C@H](CC)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C26H32N8O8S2/c1-3-9(13-5-11(35)20(41-13)33-18-15(43-25(33)39)7-29-23(27)31-18)17(22(37)38)10(4-2)14-6-12(36)21(42-14)34-19-16(44-26(34)40)8-30-24(28)32-19/h7-14,17,20-21,35-36H,3-6H2,1-2H3,(H,37,38)(H2,27,29,31)(H2,28,30,32)/t9-,10-,11-,12-,13+,14+,20-,21-/m1/s1
InChIKeyANWMXOFFTWUNQY-OPPYVWRKSA-N
MW648.72 g/mol
LogP0.93
Rot. Bonds9

About (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

(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 (PubChem CID 175189657) has the molecular formula C26H32N8O8S2 and a molecular weight of 648.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175189657
Molecular FormulaC26H32N8O8S2
Molecular Weight648.72 g/mol
Exact Mass648.18
IUPAC Name(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
SMILESCC[C@@H](C(C(=O)O)[C@H](CC)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1
InChIInChI=1S/C26H32N8O8S2/c1-3-9(13-5-11(35)20(41-13)33-18-15(43-25(33)39)7-29-23(27)31-18)17(22(37)38)10(4-2)14-6-12(36)21(42-14)34-19-16(44-26(34)40)8-30-24(28)32-19/h7-14,17,20-21,35-36H,3-6H2,1-2H3,(H,37,38)(H2,27,29,31)(H2,28,30,32)/t9-,10-,11-,12-,13+,14+,20-,21-/m1/s1
InChIKeyANWMXOFFTWUNQY-OPPYVWRKSA-N
XLogP0.93
TPSA243.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

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Related Compounds

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
[(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
[(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
[(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
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
5-amino-3-(3-ethyl-5-propyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 166775151
[(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
5-amino-3-(5-ethyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143615324
[(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
5-amino-3-[(2R,3S,5S)-3-hydroxy-5-(1-methoxyethyl)oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 121465413
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
3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 174436409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C(C(=O)O)[C@H](CC)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1)[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3cnc(N)nc32)O1.
What is the InChIKey of (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?
The InChIKey is ANWMXOFFTWUNQY-OPPYVWRKSA-N. The full InChI is InChI=1S/C26H32N8O8S2/c1-3-9(13-5-11(35)20(41-13)33-18-15(43-25(33)39)7-29-23(27)31-18)17(22(37)38)10(4-2)14-6-12(36)21(42-14)34-19-16(44-26(34)40)8-30-24(28)32-19/h7-14,17,20-21,35-36H,3-6H2,1-2H3,(H,37,38)(H2,27,29,31)(H2,28,30,32)/t9-,10-,11-,12-,13+,14+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.72 g/mol, XLogP of 0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).