4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C33H46N6O9S2 — CID 91255075

IUPAC4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCOC)[C@H]1O.CC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1O
InChIInChI=1S/C20H25N3O5S.C13H21N3O4S/c1-3-14-16(24)17(28-12-11-27-2)19(29-14)23-10-9-15(22-20(23)26)21-18(25)13-7-5-4-6-8-13;1-3-8-10(17)11(20-7-6-19-2)12(21-8)16-5-4-9(14)15-13(16)18/h4-10,14,16-17,19,24H,3,11-12H2,1-2H3,(H,21,22,25,26);4-5,8,10-12,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t14-,16+,17?,19-;8-,10+,11?,12-/m11/s1
InChIKeySLIKVFOBJGYYOH-NQUSTKFVSA-N
MW734.90 g/mol
LogP2.15
Rot. Bonds14

About 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 91255075) has the molecular formula C33H46N6O9S2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID91255075
Molecular FormulaC33H46N6O9S2
Molecular Weight734.90 g/mol
Exact Mass734.28
IUPAC Name4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCOC)[C@H]1O.CC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1O
InChIInChI=1S/C20H25N3O5S.C13H21N3O4S/c1-3-14-16(24)17(28-12-11-27-2)19(29-14)23-10-9-15(22-20(23)26)21-18(25)13-7-5-4-6-8-13;1-3-8-10(17)11(20-7-6-19-2)12(21-8)16-5-4-9(14)15-13(16)18/h4-10,14,16-17,19,24H,3,11-12H2,1-2H3,(H,21,22,25,26);4-5,8,10-12,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t14-,16+,17?,19-;8-,10+,11?,12-/m11/s1
InChIKeySLIKVFOBJGYYOH-NQUSTKFVSA-N
XLogP2.15
TPSA202.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one;[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-4-methylthiolan-3-yl] benzoate
CID 158152645
sodium;4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidin-2-one;N-[1-[(2R,3R,4R,5R)-5-ethyl-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5R)-5-ethyl-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;N-[1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;hydroxide
CID 161338371
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044
ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
CID 168971267
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 91255075) is 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCOC)[C@H]1O.CC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is SLIKVFOBJGYYOH-NQUSTKFVSA-N. The full InChI is InChI=1S/C20H25N3O5S.C13H21N3O4S/c1-3-14-16(24)17(28-12-11-27-2)19(29-14)23-10-9-15(22-20(23)26)21-18(25)13-7-5-4-6-8-13;1-3-8-10(17)11(20-7-6-19-2)12(21-8)16-5-4-9(14)15-13(16)18/h4-10,14,16-17,19,24H,3,11-12H2,1-2H3,(H,21,22,25,26);4-5,8,10-12,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t14-,16+,17?,19-;8-,10+,11?,12-/m11/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 734.90 g/mol, XLogP of 2.15, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 91255075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).