7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C12H15N3O5 — CID 135910196

IUPAC7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(=O)[nH]cnn12
InChIInChI=1S/C12H15N3O5/c1-12(19)9(17)8(4-16)20-10(12)6-2-3-7-11(18)13-5-14-15(6)7/h2-3,5,8-10,16-17,19H,4H2,1H3,(H,13,14,18)/t8-,9-,10+,12-/m1/s1
InChIKeyNWVQUHDGAFUPCN-MWGHHZFTSA-N
MW281.27 g/mol
LogP-1.43
Rot. Bonds2

About 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135910196) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135910196
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(=O)[nH]cnn12
InChIInChI=1S/C12H15N3O5/c1-12(19)9(17)8(4-16)20-10(12)6-2-3-7-11(18)13-5-14-15(6)7/h2-3,5,8-10,16-17,19H,4H2,1H3,(H,13,14,18)/t8-,9-,10+,12-/m1/s1
InChIKeyNWVQUHDGAFUPCN-MWGHHZFTSA-N
XLogP-1.43
TPSA120.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135870546
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25000918
2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one
CID 57383263
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 59185451
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490
CID 140732651
CID 140732651

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135910196) is 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(=O)[nH]cnn12.
What is the InChIKey of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NWVQUHDGAFUPCN-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(19)9(17)8(4-16)20-10(12)6-2-3-7-11(18)13-5-14-15(6)7/h2-3,5,8-10,16-17,19H,4H2,1H3,(H,13,14,18)/t8-,9-,10+,12-/m1/s1.
What are the key properties of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 281.27 g/mol, XLogP of -1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135910196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).