(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

C19H25N4O5P — CID 118404226

IUPAC(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)(C)CO[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C19H25N4O5P/c1-18(2,3)11-26-29(24)25-9-15-17(28-29)19(4,10-20)16(27-15)14-6-5-13-12(21)7-8-22-23(13)14/h5-8,15-17H,9,11,21H2,1-4H3/t15-,16+,17-,19+,29-/m1/s1
InChIKeyJFNSABHKDXCINQ-ULWQHOIGSA-N
MW420.41 g/mol
LogP3.47
Rot. Bonds3

About (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (PubChem CID 118404226) has the molecular formula C19H25N4O5P and a molecular weight of 420.41 g/mol. Its IUPAC name is (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
PubChem CID118404226
Molecular FormulaC19H25N4O5P
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)(C)CO[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C19H25N4O5P/c1-18(2,3)11-26-29(24)25-9-15-17(28-29)19(4,10-20)16(27-15)14-6-5-13-12(21)7-8-22-23(13)14/h5-8,15-17H,9,11,21H2,1-4H3/t15-,16+,17-,19+,29-/m1/s1
InChIKeyJFNSABHKDXCINQ-ULWQHOIGSA-N
XLogP3.47
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The IUPAC name of (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (CID 118404226) is (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.
What is the SMILES notation for (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The canonical SMILES for (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is CC(C)(C)CO[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1.
What is the InChIKey of (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The InChIKey is JFNSABHKDXCINQ-ULWQHOIGSA-N. The full InChI is InChI=1S/C19H25N4O5P/c1-18(2,3)11-26-29(24)25-9-15-17(28-29)19(4,10-20)16(27-15)14-6-5-13-12(21)7-8-22-23(13)14/h5-8,15-17H,9,11,21H2,1-4H3/t15-,16+,17-,19+,29-/m1/s1.
What are the key properties of (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile has a molecular weight of 420.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is sourced from PubChem (CID 118404226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).