(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C12H13N5O4 — CID 118068889

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O4/c13-3-12(4-18)10(20)8(19)9(21-12)6-1-2-7-11(14)15-5-16-17(6)7/h1-2,5,8-10,18-20H,4H2,(H2,14,15,16)/t8-,9-,10-,12+/m0/s1
InChIKeyBOLRXUJDEAXCSP-QFOLPQNPSA-N
MW291.27 g/mol
LogP-1.64
Rot. Bonds2

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

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 118068889) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID118068889
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O4/c13-3-12(4-18)10(20)8(19)9(21-12)6-1-2-7-11(14)15-5-16-17(6)7/h1-2,5,8-10,18-20H,4H2,(H2,14,15,16)/t8-,9-,10-,12+/m0/s1
InChIKeyBOLRXUJDEAXCSP-QFOLPQNPSA-N
XLogP-1.64
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile 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)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 118068889) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#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)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is BOLRXUJDEAXCSP-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-3-12(4-18)10(20)8(19)9(21-12)6-1-2-7-11(14)15-5-16-17(6)7/h1-2,5,8-10,18-20H,4H2,(H2,14,15,16)/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)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 291.27 g/mol, XLogP of -1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 9 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)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 118068889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).