(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione

C23H27FN3O10P — CID 134414833

IUPAC(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
SMILESCc1cn(C2O[C@H]3CO[P@@](=O)(Oc4ccccc4)N[C@@H](C)C(=O)OCCCC(=O)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN3O10P/c1-13-11-27(23(31)25-20(13)29)21-18(24)19-16(35-21)12-34-38(32,37-15-7-4-3-5-8-15)26-14(2)22(30)33-10-6-9-17(28)36-19/h3-5,7-8,11,14,16,18-19,21H,6,9-10,12H2,1-2H3,(H,26,32)(H,25,29,31)/t14-,16-,18+,19-,21?,38+/m0/s1
InChIKeySFTVIADUVAENQQ-STIHJJHZSA-N
MW555.45 g/mol
LogP1.51
Rot. Bonds3

About (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione

(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione (PubChem CID 134414833) has the molecular formula C23H27FN3O10P and a molecular weight of 555.45 g/mol. Its IUPAC name is (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione.

Molecular Properties

Compound Name(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
PubChem CID134414833
Molecular FormulaC23H27FN3O10P
Molecular Weight555.45 g/mol
Exact Mass555.14
IUPAC Name(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
SMILESCc1cn(C2O[C@H]3CO[P@@](=O)(Oc4ccccc4)N[C@@H](C)C(=O)OCCCC(=O)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN3O10P/c1-13-11-27(23(31)25-20(13)29)21-18(24)19-16(35-21)12-34-38(32,37-15-7-4-3-5-8-15)26-14(2)22(30)33-10-6-9-17(28)36-19/h3-5,7-8,11,14,16,18-19,21H,6,9-10,12H2,1-2H3,(H,26,32)(H,25,29,31)/t14-,16-,18+,19-,21?,38+/m0/s1
InChIKeySFTVIADUVAENQQ-STIHJJHZSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-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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Related Compounds

(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
(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
(1R,13S,15S,18R,20R,21R)-20-(2,4-dioxopyrimidin-1-yl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
CID 134414714
1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 166135534
(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
CID 161435402
(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione
CID 123172347
2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 166135553
(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone
CID 123672232
(2R,3R,4R,5R,10R)-3-fluoro-4-hydroxy-3-methyl-10-(2-methylpropyl)-8-oxo-8-phenoxy-7,12,17,23-tetraoxa-1,9,20-triaza-8λ5-phosphatricyclo[16.3.1.12,5]tricosa-18(22),19-diene-11,21-dione
CID 72705139
(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one
CID 70961868
1-[(2S,5aR,7R,8aR)-3-ethoxy-3-oxo-2-phenyl-2,5,5a,7,8,8a-hexahydrofuro[3,2-e][1,4,2]dioxaphosphepin-7-yl]-5-methylpyrimidine-2,4-dione
CID 101454848
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The IUPAC name of (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione (CID 134414833) is (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-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 (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The canonical SMILES for (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione is Cc1cn(C2O[C@H]3CO[P@@](=O)(Oc4ccccc4)N[C@@H](C)C(=O)OCCCC(=O)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
The InChIKey is SFTVIADUVAENQQ-STIHJJHZSA-N. The full InChI is InChI=1S/C23H27FN3O10P/c1-13-11-27(23(31)25-20(13)29)21-18(24)19-16(35-21)12-34-38(32,37-15-7-4-3-5-8-15)26-14(2)22(30)33-10-6-9-17(28)36-19/h3-5,7-8,11,14,16,18-19,21H,6,9-10,12H2,1-2H3,(H,26,32)(H,25,29,31)/t14-,16-,18+,19-,21?,38+/m0/s1.
What are the key properties of (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione?
(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-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 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-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 134414833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).