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

C12H15N7O4S — CID 137108756

IUPAC5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCCC(O)[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C12H15N7O4S/c1-2-5(20)6-3-4(17-18-14)10(23-6)19-8-7(24-12(19)22)9(21)16-11(13)15-8/h4-6,10,20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,5?,6+,10-/m1/s1
InChIKeyRLLOHXQIPZNMEJ-GHPRUCIASA-N
MW353.36 g/mol
LogP0.47
Rot. Bonds4

About 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

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 (PubChem CID 137108756) has the molecular formula C12H15N7O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID137108756
Molecular FormulaC12H15N7O4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCCC(O)[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C12H15N7O4S/c1-2-5(20)6-3-4(17-18-14)10(23-6)19-8-7(24-12(19)22)9(21)16-11(13)15-8/h4-6,10,20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,5?,6+,10-/m1/s1
InChIKeyRLLOHXQIPZNMEJ-GHPRUCIASA-N
XLogP0.47
TPSA171.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
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
[(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
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
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
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
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
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypropyl]-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297170
2-[(2R,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,N-dimethylacetamide
CID 137297176
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,N-dimethylacetamide
CID 137297172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 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?
The InChIKey is RLLOHXQIPZNMEJ-GHPRUCIASA-N. The full InChI is InChI=1S/C12H15N7O4S/c1-2-5(20)6-3-4(17-18-14)10(23-6)19-8-7(24-12(19)22)9(21)16-11(13)15-8/h4-6,10,20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,5?,6+,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 353.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137108756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).