(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol

C11H13N7O4 — CID 118068886

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N7O4/c12-10-6-2-1-5(18(6)15-4-14-10)8-7(20)9(21)11(3-19,22-8)16-17-13/h1-2,4,7-9,19-21H,3H2,(H2,12,14,15)/t7-,8-,9-,11+/m0/s1
InChIKeyXBDAVQHHBSDBGF-FTYOSLGDSA-N
MW307.27 g/mol
LogP-0.90
Rot. Bonds3

About (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 118068886) has the molecular formula C11H13N7O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID118068886
Molecular FormulaC11H13N7O4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N7O4/c12-10-6-2-1-5(18(6)15-4-14-10)8-7(20)9(21)11(3-19,22-8)16-17-13/h1-2,4,7-9,19-21H,3H2,(H2,12,14,15)/t7-,8-,9-,11+/m0/s1
InChIKeyXBDAVQHHBSDBGF-FTYOSLGDSA-N
XLogP-0.90
TPSA174.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol (CID 118068886) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol is [N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XBDAVQHHBSDBGF-FTYOSLGDSA-N. The full InChI is InChI=1S/C11H13N7O4/c12-10-6-2-1-5(18(6)15-4-14-10)8-7(20)9(21)11(3-19,22-8)16-17-13/h1-2,4,7-9,19-21H,3H2,(H2,12,14,15)/t7-,8-,9-,11+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 307.27 g/mol, XLogP of -0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 118068886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).