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

C27H34N6O7S2 — CID 158152645

IUPAC4-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
SMILESCC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H21N3O3S.C9H13N3O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(25-13)21-10-9-14(19)20-18(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4-11,13,15-16H,3H2,1-2H3,(H2,19,20,23);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t11-,13-,15-,16-;4-,6-,7-,8-/m11/s1
InChIKeyFVHNEHHTWIFMIC-JIVUUNQFSA-N
MW618.74 g/mol
LogP0.86
Rot. Bonds6

About 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

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 (PubChem CID 158152645) has the molecular formula C27H34N6O7S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158152645
Molecular FormulaC27H34N6O7S2
Molecular Weight618.74 g/mol
Exact Mass618.19
IUPAC Name4-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
SMILESCC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H21N3O3S.C9H13N3O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(25-13)21-10-9-14(19)20-18(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4-11,13,15-16H,3H2,1-2H3,(H2,19,20,23);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t11-,13-,15-,16-;4-,6-,7-,8-/m11/s1
InChIKeyFVHNEHHTWIFMIC-JIVUUNQFSA-N
XLogP0.86
TPSA208.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
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
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 67965834
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is FVHNEHHTWIFMIC-JIVUUNQFSA-N. The full InChI is InChI=1S/C18H21N3O3S.C9H13N3O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(25-13)21-10-9-14(19)20-18(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4-11,13,15-16H,3H2,1-2H3,(H2,19,20,23);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t11-,13-,15-,16-;4-,6-,7-,8-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 618.74 g/mol, XLogP of 0.86, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158152645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).