(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H14N6O4S — CID 90673514

IUPAC(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C10H14N6O4S/c1-21-10-12-7(11)4-8(13-10)16(15-14-4)9-6(19)5(18)3(2-17)20-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5-,6+,9+/m1/s1
InChIKeyGSURKYBJSNQBMZ-ICKFSKTQSA-N
MW314.33 g/mol
LogP-1.86
Rot. Bonds3

About (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90673514) has the molecular formula C10H14N6O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID90673514
Molecular FormulaC10H14N6O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCSc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C10H14N6O4S/c1-21-10-12-7(11)4-8(13-10)16(15-14-4)9-6(19)5(18)3(2-17)20-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5-,6+,9+/m1/s1
InChIKeyGSURKYBJSNQBMZ-ICKFSKTQSA-N
XLogP-1.86
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]oxymethyl-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
CID 146030798
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
(2R,3R,4S,5R)-2-[13-amino-3,5-bis(methylsulfanyl)-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131884330
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269747
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 90673514) is (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CSc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GSURKYBJSNQBMZ-ICKFSKTQSA-N. The full InChI is InChI=1S/C10H14N6O4S/c1-21-10-12-7(11)4-8(13-10)16(15-14-4)9-6(19)5(18)3(2-17)20-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5-,6+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 314.33 g/mol, XLogP of -1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90673514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).