4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate

C37H70N4O11P2 — CID 168994640

IUPAC4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN([C@@H]1CCN(CCCCOP(=O)(OCC(C)C)OCC(C)C)C1)C(=O)[C@@H]2CC(C)(C)C)OCC
InChIInChI=1S/C37H70N4O11P2/c1-12-47-53(45,48-13-2)26-34(42)41-33-23-39(35(43)31(21-37(9,10)11)40(33)36(44)32(52-41)20-27(3)4)30-16-18-38(22-30)17-14-15-19-49-54(46,50-24-28(5)6)51-25-29(7)8/h27-33H,12-26H2,1-11H3/t30-,31+,32-,33+/m1/s1
InChIKeyBISVMXOBWCNQJG-LVVLYVGBSA-N
MW808.93 g/mol
LogP6.57
Rot. Bonds22

About 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate

4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate (PubChem CID 168994640) has the molecular formula C37H70N4O11P2 and a molecular weight of 808.93 g/mol. Its IUPAC name is 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate.

Molecular Properties

Compound Name4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
PubChem CID168994640
Molecular FormulaC37H70N4O11P2
Molecular Weight808.93 g/mol
Exact Mass808.45
IUPAC Name4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN([C@@H]1CCN(CCCCOP(=O)(OCC(C)C)OCC(C)C)C1)C(=O)[C@@H]2CC(C)(C)C)OCC
InChIInChI=1S/C37H70N4O11P2/c1-12-47-53(45,48-13-2)26-34(42)41-33-23-39(35(43)31(21-37(9,10)11)40(33)36(44)32(52-41)20-27(3)4)30-16-18-38(22-30)17-14-15-19-49-54(46,50-24-28(5)6)51-25-29(7)8/h27-33H,12-26H2,1-11H3/t30-,31+,32-,33+/m1/s1
InChIKeyBISVMXOBWCNQJG-LVVLYVGBSA-N
XLogP6.57
TPSA153.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The IUPAC name of 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate (CID 168994640) is 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate.
What is the SMILES notation for 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The canonical SMILES for 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate is CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN([C@@H]1CCN(CCCCOP(=O)(OCC(C)C)OCC(C)C)C1)C(=O)[C@@H]2CC(C)(C)C)OCC.
What is the InChIKey of 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The InChIKey is BISVMXOBWCNQJG-LVVLYVGBSA-N. The full InChI is InChI=1S/C37H70N4O11P2/c1-12-47-53(45,48-13-2)26-34(42)41-33-23-39(35(43)31(21-37(9,10)11)40(33)36(44)32(52-41)20-27(3)4)30-16-18-38(22-30)17-14-15-19-49-54(46,50-24-28(5)6)51-25-29(7)8/h27-33H,12-26H2,1-11H3/t30-,31+,32-,33+/m1/s1.
What are the key properties of 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate has a molecular weight of 808.93 g/mol, XLogP of 6.57, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate is sourced from PubChem (CID 168994640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).