4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C13H17N5O5 — CID 25001551

IUPAC4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)c2c(N)ncnn12
InChIInChI=1S/C13H17N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5(12(15)21)8-11(14)16-4-17-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,15,21)(H2,14,16,17)/t7-,9-,10+,13-/m1/s1
InChIKeyHYIPIENSSXYBPM-SQFXPHBZSA-N
MW323.31 g/mol
LogP-2.05
Rot. Bonds3

About 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 25001551) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID25001551
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)c2c(N)ncnn12
InChIInChI=1S/C13H17N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5(12(15)21)8-11(14)16-4-17-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,15,21)(H2,14,16,17)/t7-,9-,10+,13-/m1/s1
InChIKeyHYIPIENSSXYBPM-SQFXPHBZSA-N
XLogP-2.05
TPSA169.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 25001551) is 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)c2c(N)ncnn12.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is HYIPIENSSXYBPM-SQFXPHBZSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5(12(15)21)8-11(14)16-4-17-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,15,21)(H2,14,16,17)/t7-,9-,10+,13-/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 323.31 g/mol, XLogP of -2.05, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 25001551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).