N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

C19H22FN3O8 — CID 57100729

IUPACN-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)C3O)cc2F)cc(OC)c1OC
InChIInChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13?,14?,18-/m1/s1
InChIKeyTVYPSLDUBVTDIS-XSIFLYJWSA-N
MW439.40 g/mol
LogP0.30
Rot. Bonds6

About N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (PubChem CID 57100729) has the molecular formula C19H22FN3O8 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
PubChem CID57100729
Molecular FormulaC19H22FN3O8
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC NameN-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)C3O)cc2F)cc(OC)c1OC
InChIInChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13?,14?,18-/m1/s1
InChIKeyTVYPSLDUBVTDIS-XSIFLYJWSA-N
XLogP0.30
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 11763101
[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
CID 10079170
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
CID 71488098
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
CID 58492799

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (CID 57100729) is N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)C3O)cc2F)cc(OC)c1OC.
What is the InChIKey of N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is TVYPSLDUBVTDIS-XSIFLYJWSA-N. The full InChI is InChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13?,14?,18-/m1/s1.
What are the key properties of N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 439.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 57100729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).