(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione

C24H29FN3O10P — CID 134410902

IUPAC(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione
SMILESC[C@@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCOC1=O
InChIInChI=1S/C24H29FN3O10P/c1-15-21(31)34-13-7-6-10-19(30)37-20-17(14-35-39(33,27-15)38-16-8-4-3-5-9-16)36-22(24(20,2)25)28-12-11-18(29)26-23(28)32/h3-5,8-9,11-12,15,17,20,22H,6-7,10,13-14H2,1-2H3,(H,27,33)(H,26,29,32)/t15-,17+,20+,22+,24+,39?/m0/s1
InChIKeyMGCOEKZELOJBHR-JLIQIKIESA-N
MW569.48 g/mol
LogP1.98
Rot. Bonds3

About (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione

(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione (PubChem CID 134410902) has the molecular formula C24H29FN3O10P and a molecular weight of 569.48 g/mol. Its IUPAC name is (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione.

Molecular Properties

Compound Name(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione
PubChem CID134410902
Molecular FormulaC24H29FN3O10P
Molecular Weight569.48 g/mol
Exact Mass569.16
IUPAC Name(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione
SMILESC[C@@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCOC1=O
InChIInChI=1S/C24H29FN3O10P/c1-15-21(31)34-13-7-6-10-19(30)37-20-17(14-35-39(33,27-15)38-16-8-4-3-5-9-16)36-22(24(20,2)25)28-12-11-18(29)26-23(28)32/h3-5,8-9,11-12,15,17,20,22H,6-7,10,13-14H2,1-2H3,(H,27,33)(H,26,29,32)/t15-,17+,20+,22+,24+,39?/m0/s1
InChIKeyMGCOEKZELOJBHR-JLIQIKIESA-N
XLogP1.98
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione?
The IUPAC name of (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione (CID 134410902) is (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione.
What is the SMILES notation for (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione?
The canonical SMILES for (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione is C[C@@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCOC1=O.
What is the InChIKey of (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione?
The InChIKey is MGCOEKZELOJBHR-JLIQIKIESA-N. The full InChI is InChI=1S/C24H29FN3O10P/c1-15-21(31)34-13-7-6-10-19(30)37-20-17(14-35-39(33,27-15)38-16-8-4-3-5-9-16)36-22(24(20,2)25)28-12-11-18(29)26-23(28)32/h3-5,8-9,11-12,15,17,20,22H,6-7,10,13-14H2,1-2H3,(H,27,33)(H,26,29,32)/t15-,17+,20+,22+,24+,39?/m0/s1.
What are the key properties of (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione?
(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione has a molecular weight of 569.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione is sourced from PubChem (CID 134410902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).