N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide

C28H28FN3O5S — CID 67700170

IUPACN-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
SMILESC=CC[C@@]1(O)[C@@H](CNC(=O)C2c3ccccc3Sc3ccccc32)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)[C@@H]1F
InChIInChI=1S/C28H28FN3O5S/c1-3-13-28(36)21(37-26(23(28)29)32-15-16(4-2)24(33)31-27(32)35)14-30-25(34)22-17-9-5-7-11-19(17)38-20-12-8-6-10-18(20)22/h3,5-12,15,21-23,26,36H,1,4,13-14H2,2H3,(H,30,34)(H,31,33,35)/t21-,23+,26-,28-/m1/s1
InChIKeyBLOQAYOQJIRYJB-PKZARACNSA-N
MW537.61 g/mol
LogP3.05
Rot. Bonds7

About N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide

N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide (PubChem CID 67700170) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
PubChem CID67700170
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC NameN-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
SMILESC=CC[C@@]1(O)[C@@H](CNC(=O)C2c3ccccc3Sc3ccccc32)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)[C@@H]1F
InChIInChI=1S/C28H28FN3O5S/c1-3-13-28(36)21(37-26(23(28)29)32-15-16(4-2)24(33)31-27(32)35)14-30-25(34)22-17-9-5-7-11-19(17)38-20-12-8-6-10-18(20)22/h3,5-12,15,21-23,26,36H,1,4,13-14H2,2H3,(H,30,34)(H,31,33,35)/t21-,23+,26-,28-/m1/s1
InChIKeyBLOQAYOQJIRYJB-PKZARACNSA-N
XLogP3.05
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide (CID 67700170) is N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide is C=CC[C@@]1(O)[C@@H](CNC(=O)C2c3ccccc3Sc3ccccc32)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)[C@@H]1F.
What is the InChIKey of N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
The InChIKey is BLOQAYOQJIRYJB-PKZARACNSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-3-13-28(36)21(37-26(23(28)29)32-15-16(4-2)24(33)31-27(32)35)14-30-25(34)22-17-9-5-7-11-19(17)38-20-12-8-6-10-18(20)22/h3,5-12,15,21-23,26,36H,1,4,13-14H2,2H3,(H,30,34)(H,31,33,35)/t21-,23+,26-,28-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide?
N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide is sourced from PubChem (CID 67700170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).