5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C9H12N6O4S — CID 166559481

IUPAC5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N6O4S/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H3,10,11,12,19)/t2-,4-,5-,8-/m1/s1
InChIKeyKCXSDMSALKEBJZ-UMMCILCDSA-N
MW300.30 g/mol
LogP-2.58
Rot. Bonds2

About 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 166559481) has the molecular formula C9H12N6O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID166559481
Molecular FormulaC9H12N6O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N6O4S/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H3,10,11,12,19)/t2-,4-,5-,8-/m1/s1
InChIKeyKCXSDMSALKEBJZ-UMMCILCDSA-N
XLogP-2.58
TPSA163.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

5-amino-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135845096
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136670809
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 143737203
N-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 157340323
5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137123177
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
CID 135435074
sodium [[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135422045
2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
CID 146409933

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 166559481) is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KCXSDMSALKEBJZ-UMMCILCDSA-N. The full InChI is InChI=1S/C9H12N6O4S/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H3,10,11,12,19)/t2-,4-,5-,8-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 300.30 g/mol, XLogP of -2.58, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 166559481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).