(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

C12H17N5O3 — CID 74222471

IUPAC(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(N)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C12H17N5O3/c1-12(14)9(19)8(4-18)20-10(12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4,14H2,1H3,(H2,13,15,16)/t8-,9-,10+,12-/m1/s1
InChIKeyIOPKYPHWAJGEAQ-MWGHHZFTSA-N
MW279.30 g/mol
LogP-1.18
Rot. Bonds2

About (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 74222471) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID74222471
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(N)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C12H17N5O3/c1-12(14)9(19)8(4-18)20-10(12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4,14H2,1H3,(H2,13,15,16)/t8-,9-,10+,12-/m1/s1
InChIKeyIOPKYPHWAJGEAQ-MWGHHZFTSA-N
XLogP-1.18
TPSA131.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 74222471) is (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(N)[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is IOPKYPHWAJGEAQ-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-12(14)9(19)8(4-18)20-10(12)6-2-3-7-11(13)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4,14H2,1H3,(H2,13,15,16)/t8-,9-,10+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 279.30 g/mol, XLogP of -1.18, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 74222471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).