(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

C27H35FN3O10P — CID 134414714

IUPAC(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
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)CCCCCCCOC1=O
InChIInChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1
InChIKeyOBSZAENKUBRVTN-NIXPZYHOSA-N
MW611.56 g/mol
LogP3.15
Rot. Bonds3

About (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

(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 (PubChem CID 134414714) has the molecular formula C27H35FN3O10P and a molecular weight of 611.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134414714
Molecular FormulaC27H35FN3O10P
Molecular Weight611.56 g/mol
Exact Mass611.20
IUPAC Name(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
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)CCCCCCCOC1=O
InChIInChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1
InChIKeyOBSZAENKUBRVTN-NIXPZYHOSA-N
XLogP3.15
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CCCCCCCOC1=O.
What is the InChIKey of (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?
The InChIKey is OBSZAENKUBRVTN-NIXPZYHOSA-N. The full InChI is InChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.56 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134414714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).