[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C13H17N5O4 — CID 90070405

IUPAC[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1cnc2c(N)ncnn12
InChIInChI=1S/C13H17N5O4/c1-13(2)21-9-7(4-19)20-8(10(9)22-13)6-3-15-12-11(14)16-5-17-18(6)12/h3,5,7-10,19H,4H2,1-2H3,(H2,14,16,17)/t7-,8+,9-,10+/m1/s1
InChIKeyOVXDUULGYYRNFX-RGOKHQFPSA-N
MW307.31 g/mol
LogP-0.34
Rot. Bonds2

About [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 90070405) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID90070405
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1cnc2c(N)ncnn12
InChIInChI=1S/C13H17N5O4/c1-13(2)21-9-7(4-19)20-8(10(9)22-13)6-3-15-12-11(14)16-5-17-18(6)12/h3,5,7-10,19H,4H2,1-2H3,(H2,14,16,17)/t7-,8+,9-,10+/m1/s1
InChIKeyOVXDUULGYYRNFX-RGOKHQFPSA-N
XLogP-0.34
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
[(2S,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolan-2-yl]methanol
CID 118409928
[(2S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluorooxolan-2-yl]methanol
CID 130373869
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123539025
(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627057
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101086051
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 130418517
(2R,3S,4R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 118886454
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 91704707

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 90070405) is [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2c1cnc2c(N)ncnn12.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is OVXDUULGYYRNFX-RGOKHQFPSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-13(2)21-9-7(4-19)20-8(10(9)22-13)6-3-15-12-11(14)16-5-17-18(6)12/h3,5,7-10,19H,4H2,1-2H3,(H2,14,16,17)/t7-,8+,9-,10+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 307.31 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 90070405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).