5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione

C9H14N4O4S — CID 160605096

IUPAC5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione
SMILESC[C@@]1(O)C(n2ncc(N)nc2=S)OC(CO)[C@H]1O
InChIInChI=1S/C9H14N4O4S/c1-9(16)6(15)4(3-14)17-7(9)13-8(18)12-5(10)2-11-13/h2,4,6-7,14-16H,3H2,1H3,(H2,10,12,18)/t4?,6-,7?,9+/m1/s1
InChIKeyRETQNYCESISNLL-KETCTIRTSA-N
MW274.30 g/mol
LogP-1.41
Rot. Bonds2

About 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione

5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione (PubChem CID 160605096) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione
PubChem CID160605096
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione
SMILESC[C@@]1(O)C(n2ncc(N)nc2=S)OC(CO)[C@H]1O
InChIInChI=1S/C9H14N4O4S/c1-9(16)6(15)4(3-14)17-7(9)13-8(18)12-5(10)2-11-13/h2,4,6-7,14-16H,3H2,1H3,(H2,10,12,18)/t4?,6-,7?,9+/m1/s1
InChIKeyRETQNYCESISNLL-KETCTIRTSA-N
XLogP-1.41
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R)-2-[4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127357
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
(2R,5R)-2-(4-aminopyrrolo[2,3-d]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70995505
(4R)-2-(4-amino-2-methylidenepyrimidin-3-ium-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58807999
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]imidazole-4-carboxamide
CID 123674888
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione?
The IUPAC name of 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione (CID 160605096) is 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione?
The canonical SMILES for 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione is C[C@@]1(O)C(n2ncc(N)nc2=S)OC(CO)[C@H]1O.
What is the InChIKey of 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione?
The InChIKey is RETQNYCESISNLL-KETCTIRTSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-9(16)6(15)4(3-14)17-7(9)13-8(18)12-5(10)2-11-13/h2,4,6-7,14-16H,3H2,1H3,(H2,10,12,18)/t4?,6-,7?,9+/m1/s1.
What are the key properties of 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione?
5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione has a molecular weight of 274.30 g/mol, XLogP of -1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione is sourced from PubChem (CID 160605096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).