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

C12H14F2N4O4 — CID 164834162

IUPAC(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@]3(C(F)F)O[C@H](CO)[C@H](O)C3O)ccc12
InChIInChI=1S/C12H14F2N4O4/c13-11(14)12(9(21)8(20)6(3-19)22-12)7-2-1-5-10(15)16-4-17-18(5)7/h1-2,4,6,8-9,11,19-21H,3H2,(H2,15,16,17)/t6-,8+,9?,12+/m1/s1
InChIKeyYINLXJCDHAKTFV-KKHCHXNUSA-N
MW316.26 g/mol
LogP-1.12
Rot. Bonds3

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

(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164834162) has the molecular formula C12H14F2N4O4 and a molecular weight of 316.26 g/mol. Its IUPAC name is (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164834162
Molecular FormulaC12H14F2N4O4
Molecular Weight316.26 g/mol
Exact Mass316.10
IUPAC Name(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@]3(C(F)F)O[C@H](CO)[C@H](O)C3O)ccc12
InChIInChI=1S/C12H14F2N4O4/c13-11(14)12(9(21)8(20)6(3-19)22-12)7-2-1-5-10(15)16-4-17-18(5)7/h1-2,4,6,8-9,11,19-21H,3H2,(H2,15,16,17)/t6-,8+,9?,12+/m1/s1
InChIKeyYINLXJCDHAKTFV-KKHCHXNUSA-N
XLogP-1.12
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 167635368
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane
CID 159170735
(2S,3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677700
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
CID 58069397
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate
CID 168915206

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 164834162) is (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnn2c([C@]3(C(F)F)O[C@H](CO)[C@H](O)C3O)ccc12.
What is the InChIKey of (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YINLXJCDHAKTFV-KKHCHXNUSA-N. The full InChI is InChI=1S/C12H14F2N4O4/c13-11(14)12(9(21)8(20)6(3-19)22-12)7-2-1-5-10(15)16-4-17-18(5)7/h1-2,4,6,8-9,11,19-21H,3H2,(H2,15,16,17)/t6-,8+,9?,12+/m1/s1.
What are the key properties of (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 316.26 g/mol, XLogP of -1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164834162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).