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

C27H28FN3O7 — CID 67699562

IUPAC(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CN(C)C(=O)[C@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C27H28FN3O7/c1-4-14-12-31(27(35)29-24(14)33)26-21(28)22(32)19(38-26)13-30(2)25(34)20-15-8-5-6-10-17(15)37-23-16(20)9-7-11-18(23)36-3/h5-12,19-22,26,32H,4,13H2,1-3H3,(H,29,33,35)/t19-,20+,21-,22-,26-/m1/s1
InChIKeyAPMFEKOHMYUYDF-DCYXXNAWSA-N
MW525.53 g/mol
LogP2.10
Rot. Bonds6

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

(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide (PubChem CID 67699562) has the molecular formula C27H28FN3O7 and a molecular weight of 525.53 g/mol. Its IUPAC name is (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide
PubChem CID67699562
Molecular FormulaC27H28FN3O7
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide
SMILESCCc1cn([C@@H]2O[C@H](CN(C)C(=O)[C@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C27H28FN3O7/c1-4-14-12-31(27(35)29-24(14)33)26-21(28)22(32)19(38-26)13-30(2)25(34)20-15-8-5-6-10-17(15)37-23-16(20)9-7-11-18(23)36-3/h5-12,19-22,26,32H,4,13H2,1-3H3,(H,29,33,35)/t19-,20+,21-,22-,26-/m1/s1
InChIKeyAPMFEKOHMYUYDF-DCYXXNAWSA-N
XLogP2.10
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide?
The IUPAC name of (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide (CID 67699562) is (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide?
The canonical SMILES for (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide is CCc1cn([C@@H]2O[C@H](CN(C)C(=O)[C@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide?
The InChIKey is APMFEKOHMYUYDF-DCYXXNAWSA-N. The full InChI is InChI=1S/C27H28FN3O7/c1-4-14-12-31(27(35)29-24(14)33)26-21(28)22(32)19(38-26)13-30(2)25(34)20-15-8-5-6-10-17(15)37-23-16(20)9-7-11-18(23)36-3/h5-12,19-22,26,32H,4,13H2,1-3H3,(H,29,33,35)/t19-,20+,21-,22-,26-/m1/s1.
What are the key properties of (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide?
(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 67699562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).