N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide

C28H30FN3O5 — CID 5275957

IUPACN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1
InChIKeyWPISVZUBGKFQDE-PCEGQDSGSA-N
MW507.56 g/mol
LogP2.28
Rot. Bonds5

About N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide (PubChem CID 5275957) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide
PubChem CID5275957
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC NameN-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1
InChIKeyWPISVZUBGKFQDE-PCEGQDSGSA-N
XLogP2.28
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide with MolForge

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Related Compounds

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl]-9H-thioxanthene-9-carboxamide
CID 5275946
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl]-10,10-bis(trifluoromethyl)-9H-anthracene-9-carboxamide
CID 5275958
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-2-phenyl-acetamide
CID 5272853
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-9H-fluorene-9-carboxamide
CID 5275937
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-9,10-dihydroanthracene-9-carboxamide
CID 5275938
2-(2,6-Dimethyl-phenyl)-N-[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-acetamide
CID 44290095
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
CID 5275939
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]anthracene-9-carboxamide
CID 5275940
N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-(2-trifluoromethyl-phenyl)-acetamide
CID 44290060
2-Biphenyl-2-yl-N-[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-acetamide
CID 44290061
N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-o-tolyl-acetamide
CID 44290252
N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-(2-fluoro-phenyl)-acetamide
CID 44290253

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide?
The IUPAC name of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide (CID 5275957) is N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide is CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide?
The InChIKey is WPISVZUBGKFQDE-PCEGQDSGSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide?
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dimethyl-9H-anthracene-9-carboxamide is sourced from PubChem (CID 5275957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).