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

C14H18N3O7P — CID 90208343

IUPAC(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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)OP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C14H18N3O7P/c1-8(2)23-25(20)21-6-9-11(24-25)14(3,7-15)12(22-9)17-5-4-10(18)16-13(17)19/h4-5,8-9,11-12H,6H2,1-3H3,(H,16,18,19)/t9-,11-,12?,14-,25?/m1/s1
InChIKeyWZARYOYQPDFPIW-DJEGRMAWSA-N
MW371.29 g/mol
LogP0.91
Rot. Bonds3

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

(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 90208343) has the molecular formula C14H18N3O7P and a molecular weight of 371.29 g/mol. Its IUPAC name is (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
PubChem CID90208343
Molecular FormulaC14H18N3O7P
Molecular Weight371.29 g/mol
Exact Mass371.09
IUPAC Name(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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)OP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C14H18N3O7P/c1-8(2)23-25(20)21-6-9-11(24-25)14(3,7-15)12(22-9)17-5-4-10(18)16-13(17)19/h4-5,8-9,11-12H,6H2,1-3H3,(H,16,18,19)/t9-,11-,12?,14-,25?/m1/s1
InChIKeyWZARYOYQPDFPIW-DJEGRMAWSA-N
XLogP0.91
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (CID 90208343) is (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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)OP1(=O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@](C)(C#N)[C@@H]2O1.
What is the InChIKey of (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 WZARYOYQPDFPIW-DJEGRMAWSA-N. The full InChI is InChI=1S/C14H18N3O7P/c1-8(2)23-25(20)21-6-9-11(24-25)14(3,7-15)12(22-9)17-5-4-10(18)16-13(17)19/h4-5,8-9,11-12H,6H2,1-3H3,(H,16,18,19)/t9-,11-,12?,14-,25?/m1/s1.
What are the key properties of (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 371.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-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 90208343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).