7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C19H20N4O5 — CID 135876025

IUPAC7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]12OC(c3ccccc3)O[C@@H]1[C@@H](CO)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C19H20N4O5/c1-19-14(11-7-8-12-16(25)21-18(20)22-23(11)12)26-13(9-24)15(19)27-17(28-19)10-5-3-2-4-6-10/h2-8,13-15,17,24H,9H2,1H3,(H3,20,21,22,25)/t13-,14+,15-,17?,19+/m1/s1
InChIKeyDNFVTJUAVCGHON-MITAZFILSA-N
MW384.39 g/mol
LogP0.91
Rot. Bonds3

About 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135876025) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135876025
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]12OC(c3ccccc3)O[C@@H]1[C@@H](CO)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C19H20N4O5/c1-19-14(11-7-8-12-16(25)21-18(20)22-23(11)12)26-13(9-24)15(19)27-17(28-19)10-5-3-2-4-6-10/h2-8,13-15,17,24H,9H2,1H3,(H3,20,21,22,25)/t13-,14+,15-,17?,19+/m1/s1
InChIKeyDNFVTJUAVCGHON-MITAZFILSA-N
XLogP0.91
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
CID 135876082
2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135870546
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
CID 135875934
2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 160717480
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 25119695
7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135910196
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc
CID 163735118
[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
CID 59185474
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135876025) is 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@@]12OC(c3ccccc3)O[C@@H]1[C@@H](CO)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DNFVTJUAVCGHON-MITAZFILSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-19-14(11-7-8-12-16(25)21-18(20)22-23(11)12)26-13(9-24)15(19)27-17(28-19)10-5-3-2-4-6-10/h2-8,13-15,17,24H,9H2,1H3,(H3,20,21,22,25)/t13-,14+,15-,17?,19+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 384.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135876025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).