(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol

C13H13N7O3 — CID 89391419

IUPAC(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
SMILESC#Cc1cc([C@@H]2O[C@@](CO)(N=[N+]=[N-])C[C@@H]2O)n2ncnc(N)c12
InChIInChI=1S/C13H13N7O3/c1-2-7-3-8(20-10(7)12(14)16-6-17-20)11-9(22)4-13(5-21,23-11)18-19-15/h1,3,6,9,11,21-22H,4-5H2,(H2,14,16,17)/t9-,11-,13-/m0/s1
InChIKeyMRIRYEPJFJXCOS-GAFUQQFSSA-N
MW315.29 g/mol
LogP0.11
Rot. Bonds3

About (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol

(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 89391419) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
PubChem CID89391419
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
SMILESC#Cc1cc([C@@H]2O[C@@](CO)(N=[N+]=[N-])C[C@@H]2O)n2ncnc(N)c12
InChIInChI=1S/C13H13N7O3/c1-2-7-3-8(20-10(7)12(14)16-6-17-20)11-9(22)4-13(5-21,23-11)18-19-15/h1,3,6,9,11,21-22H,4-5H2,(H2,14,16,17)/t9-,11-,13-/m0/s1
InChIKeyMRIRYEPJFJXCOS-GAFUQQFSSA-N
XLogP0.11
TPSA154.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol (CID 89391419) is (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol is C#Cc1cc([C@@H]2O[C@@](CO)(N=[N+]=[N-])C[C@@H]2O)n2ncnc(N)c12.
What is the InChIKey of (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MRIRYEPJFJXCOS-GAFUQQFSSA-N. The full InChI is InChI=1S/C13H13N7O3/c1-2-7-3-8(20-10(7)12(14)16-6-17-20)11-9(22)4-13(5-21,23-11)18-19-15/h1,3,6,9,11,21-22H,4-5H2,(H2,14,16,17)/t9-,11-,13-/m0/s1.
What are the key properties of (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol?
(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 315.29 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 89391419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).