(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione

C23H27FN3O10P — CID 134414836

IUPAC(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
SMILESC[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCOC1=O
InChIInChI=1S/C23H27FN3O10P/c1-14-20(30)33-12-6-9-18(29)36-19-16(13-34-38(32,26-14)37-15-7-4-3-5-8-15)35-21(23(19,2)24)27-11-10-17(28)25-22(27)31/h3-5,7-8,10-11,14,16,19,21H,6,9,12-13H2,1-2H3,(H,26,32)(H,25,28,31)/t14-,16+,19+,21+,23+,38-/m0/s1
InChIKeyDSLXGBLBKVYJND-XUCXFOHOSA-N
MW555.45 g/mol
LogP1.59
Rot. Bonds3

About (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione

(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione (PubChem CID 134414836) has the molecular formula C23H27FN3O10P and a molecular weight of 555.45 g/mol. Its IUPAC name is (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione.

Molecular Properties

Compound Name(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
PubChem CID134414836
Molecular FormulaC23H27FN3O10P
Molecular Weight555.45 g/mol
Exact Mass555.14
IUPAC Name(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
SMILESC[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCOC1=O
InChIInChI=1S/C23H27FN3O10P/c1-14-20(30)33-12-6-9-18(29)36-19-16(13-34-38(32,26-14)37-15-7-4-3-5-8-15)35-21(23(19,2)24)27-11-10-17(28)25-22(27)31/h3-5,7-8,10-11,14,16,19,21H,6,9,12-13H2,1-2H3,(H,26,32)(H,25,28,31)/t14-,16+,19+,21+,23+,38-/m0/s1
InChIKeyDSLXGBLBKVYJND-XUCXFOHOSA-N
XLogP1.59
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The IUPAC name of (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione (CID 134414836) is (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione.
What is the SMILES notation for (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The canonical SMILES for (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione is C[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCOC1=O.
What is the InChIKey of (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The InChIKey is DSLXGBLBKVYJND-XUCXFOHOSA-N. The full InChI is InChI=1S/C23H27FN3O10P/c1-14-20(30)33-12-6-9-18(29)36-19-16(13-34-38(32,26-14)37-15-7-4-3-5-8-15)35-21(23(19,2)24)27-11-10-17(28)25-22(27)31/h3-5,7-8,10-11,14,16,19,21H,6,9,12-13H2,1-2H3,(H,26,32)(H,25,28,31)/t14-,16+,19+,21+,23+,38-/m0/s1.
What are the key properties of (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione has a molecular weight of 555.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione is sourced from PubChem (CID 134414836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).