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

C12H16N4O4 — CID 118068938

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4/c1-12(4-17)10(19)8(18)9(20-12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-19H,4H2,1H3,(H2,13,14,15)/t8-,9-,10-,12+/m0/s1
InChIKeyRBKLJAHFWHOVDW-QFOLPQNPSA-N
MW280.28 g/mol
LogP-1.14
Rot. Bonds2

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

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (PubChem CID 118068938) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
PubChem CID118068938
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4/c1-12(4-17)10(19)8(18)9(20-12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-19H,4H2,1H3,(H2,13,14,15)/t8-,9-,10-,12+/m0/s1
InChIKeyRBKLJAHFWHOVDW-QFOLPQNPSA-N
XLogP-1.14
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (CID 118068938) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-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-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol is C[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-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The InChIKey is RBKLJAHFWHOVDW-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(4-17)10(19)8(18)9(20-12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-19H,4H2,1H3,(H2,13,14,15)/t8-,9-,10-,12+/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-(hydroxymethyl)-2-methyloxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol has a molecular weight of 280.28 g/mol, XLogP of -1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 8 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-(hydroxymethyl)-2-methyloxolane-3,4-diol is sourced from PubChem (CID 118068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).