3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

C10H16N6O5 — CID 176522373

IUPAC3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILES[H]/N=C1\NC(=O)C2NN=C([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)N2N1
InChIInChI=1S/C10H16N6O5/c1-10(20)4(18)3(2-17)21-5(10)6-13-14-7-8(19)12-9(11)15-16(6)7/h3-5,7,14,17-18,20H,2H2,1H3,(H3,11,12,15,19)/t3-,4-,5+,7?,10-/m1/s1
InChIKeyYBMVANKKUWKANX-MTZIDLBNSA-N
MW300.28 g/mol
LogP-4.03
Rot. Bonds2

About 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 176522373) has the molecular formula C10H16N6O5 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID176522373
Molecular FormulaC10H16N6O5
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILES[H]/N=C1\NC(=O)C2NN=C([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)N2N1
InChIInChI=1S/C10H16N6O5/c1-10(20)4(18)3(2-17)21-5(10)6-13-14-7-8(19)12-9(11)15-16(6)7/h3-5,7,14,17-18,20H,2H2,1H3,(H3,11,12,15,19)/t3-,4-,5+,7?,10-/m1/s1
InChIKeyYBMVANKKUWKANX-MTZIDLBNSA-N
XLogP-4.03
TPSA162.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.28
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 176522373) is 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is [H]/N=C1\NC(=O)C2NN=C([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)N2N1.
What is the InChIKey of 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is YBMVANKKUWKANX-MTZIDLBNSA-N. The full InChI is InChI=1S/C10H16N6O5/c1-10(20)4(18)3(2-17)21-5(10)6-13-14-7-8(19)12-9(11)15-16(6)7/h3-5,7,14,17-18,20H,2H2,1H3,(H3,11,12,15,19)/t3-,4-,5+,7?,10-/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 300.28 g/mol, XLogP of -4.03, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 176522373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).