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

C17H21N4O5P — CID 118404231

IUPAC(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C17H21N4O5P/c1-10(2)25-27(22)23-8-14-16(26-27)17(3,9-18)15(24-14)13-5-4-12-11(19)6-7-20-21(12)13/h4-7,10,14-16H,8,19H2,1-3H3/t14-,15+,16-,17+,27-/m1/s1
InChIKeyUWRPMLVIFJKYMF-MYXXHVSMSA-N
MW392.35 g/mol
LogP2.83
Rot. Bonds3

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

(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (PubChem CID 118404231) has the molecular formula C17H21N4O5P and a molecular weight of 392.35 g/mol. Its IUPAC name is (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.

Molecular Properties

Compound Name(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
PubChem CID118404231
Molecular FormulaC17H21N4O5P
Molecular Weight392.35 g/mol
Exact Mass392.12
IUPAC Name(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C17H21N4O5P/c1-10(2)25-27(22)23-8-14-16(26-27)17(3,9-18)15(24-14)13-5-4-12-11(19)6-7-20-21(12)13/h4-7,10,14-16H,8,19H2,1-3H3/t14-,15+,16-,17+,27-/m1/s1
InChIKeyUWRPMLVIFJKYMF-MYXXHVSMSA-N
XLogP2.83
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-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 (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The IUPAC name of (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (CID 118404231) is (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.
What is the SMILES notation for (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The canonical SMILES for (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is CC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ccnn34)[C@](C)(C#N)[C@@H]2O1.
What is the InChIKey of (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The InChIKey is UWRPMLVIFJKYMF-MYXXHVSMSA-N. The full InChI is InChI=1S/C17H21N4O5P/c1-10(2)25-27(22)23-8-14-16(26-27)17(3,9-18)15(24-14)13-5-4-12-11(19)6-7-20-21(12)13/h4-7,10,14-16H,8,19H2,1-3H3/t14-,15+,16-,17+,27-/m1/s1.
What are the key properties of (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile has a molecular weight of 392.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is sourced from PubChem (CID 118404231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).