4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid

C19H19N3O6S — CID 51353489

IUPAC4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=C(O)c1cc2ccccc2cc1O
InChIInChI=1S/C11H8O3.C8H11N3O3S/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-6,12H,(H,13,14);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyOIVGJYUFHFNKCA-HLISZSCWSA-N
MW417.44 g/mol
LogP1.65
Rot. Bonds3

About 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 51353489) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
PubChem CID51353489
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=C(O)c1cc2ccccc2cc1O
InChIInChI=1S/C11H8O3.C8H11N3O3S/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-6,12H,(H,13,14);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyOIVGJYUFHFNKCA-HLISZSCWSA-N
XLogP1.65
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 46241305
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 513434
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
CID 511269
propan-2-yl (2S)-2-[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215262
4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 91368012
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid (CID 51353489) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid is Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=C(O)c1cc2ccccc2cc1O.
What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is OIVGJYUFHFNKCA-HLISZSCWSA-N. The full InChI is InChI=1S/C11H8O3.C8H11N3O3S/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-6,12H,(H,13,14);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid?
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 51353489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).