(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one

C12H14N6O4 — CID 174112545

IUPAC(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one
SMILESNc1ncnn2c([C@@]3(O)CO[C@]4(N)CNC(=O)O[C@H]43)ccc12
InChIInChI=1S/C12H14N6O4/c13-8-6-1-2-7(18(6)17-5-16-8)11(20)4-21-12(14)3-15-10(19)22-9(11)12/h1-2,5,9,20H,3-4,14H2,(H,15,19)(H2,13,16,17)/t9-,11-,12+/m0/s1
InChIKeyYXHHOLAVSJMXIX-ZMLRMANQSA-N
MW306.28 g/mol
LogP-1.71
Rot. Bonds1

About (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one

(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one (PubChem CID 174112545) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one
PubChem CID174112545
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one
SMILESNc1ncnn2c([C@@]3(O)CO[C@]4(N)CNC(=O)O[C@H]43)ccc12
InChIInChI=1S/C12H14N6O4/c13-8-6-1-2-7(18(6)17-5-16-8)11(20)4-21-12(14)3-15-10(19)22-9(11)12/h1-2,5,9,20H,3-4,14H2,(H,15,19)(H2,13,16,17)/t9-,11-,12+/m0/s1
InChIKeyYXHHOLAVSJMXIX-ZMLRMANQSA-N
XLogP-1.71
TPSA150.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one with MolForge

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Related Compounds

4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate
CID 170202762
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 71134193
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(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
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
CID 169066172
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxypiperidine-1-carboxylic acid
CID 69304383
3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835724
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one?
The IUPAC name of (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one (CID 174112545) is (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one?
The canonical SMILES for (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one is Nc1ncnn2c([C@@]3(O)CO[C@]4(N)CNC(=O)O[C@H]43)ccc12.
What is the InChIKey of (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one?
The InChIKey is YXHHOLAVSJMXIX-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H14N6O4/c13-8-6-1-2-7(18(6)17-5-16-8)11(20)4-21-12(14)3-15-10(19)22-9(11)12/h1-2,5,9,20H,3-4,14H2,(H,15,19)(H2,13,16,17)/t9-,11-,12+/m0/s1.
What are the key properties of (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one?
(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one has a molecular weight of 306.28 g/mol, XLogP of -1.71, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one is sourced from PubChem (CID 174112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).