(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol

C14H16N10O3 — CID 59185418

IUPAC(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-]
InChIInChI=1S/C14H16N10O3/c1-6-11(26)12(27-14(6,4-25)21-22-16)9-2-7(8-3-18-23-20-8)10-13(15)17-5-19-24(9)10/h2-3,5-6,11-12,25-26H,4H2,1H3,(H2,15,17,19)(H,18,20,23)/t6-,11-,12-,14+/m0/s1
InChIKeyJZUOJMIPUJRXKG-WNJCLCKLSA-N
MW372.35 g/mol
LogP0.16
Rot. Bonds4

About (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol

(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 59185418) has the molecular formula C14H16N10O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID59185418
Molecular FormulaC14H16N10O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-]
InChIInChI=1S/C14H16N10O3/c1-6-11(26)12(27-14(6,4-25)21-22-16)9-2-7(8-3-18-23-20-8)10-13(15)17-5-19-24(9)10/h2-3,5-6,11-12,25-26H,4H2,1H3,(H2,15,17,19)(H,18,20,23)/t6-,11-,12-,14+/m0/s1
InChIKeyJZUOJMIPUJRXKG-WNJCLCKLSA-N
XLogP0.16
TPSA196.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 59185418) is (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](O)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].
What is the InChIKey of (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is JZUOJMIPUJRXKG-WNJCLCKLSA-N. The full InChI is InChI=1S/C14H16N10O3/c1-6-11(26)12(27-14(6,4-25)21-22-16)9-2-7(8-3-18-23-20-8)10-13(15)17-5-19-24(9)10/h2-3,5-6,11-12,25-26H,4H2,1H3,(H2,15,17,19)(H,18,20,23)/t6-,11-,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol?
(2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 372.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 59185418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).