4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C18H21N3O6 — CID 142660888

IUPAC4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCc1cc(C)cc(C(=O)[C@@]2(n3ccc(N)nc3=O)O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H21N3O6/c1-9-5-10(2)7-11(6-9)15(24)18(16(25)14(23)12(8-22)27-18)21-4-3-13(19)20-17(21)26/h3-7,12,14,16,22-23,25H,8H2,1-2H3,(H2,19,20,26)/t12-,14-,16-,18-/m1/s1
InChIKeyRQWSNUGDIQKVKJ-YIBWGGGYSA-N
MW375.38 g/mol
LogP-0.91
Rot. Bonds4

About 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 142660888) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID142660888
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCc1cc(C)cc(C(=O)[C@@]2(n3ccc(N)nc3=O)O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H21N3O6/c1-9-5-10(2)7-11(6-9)15(24)18(16(25)14(23)12(8-22)27-18)21-4-3-13(19)20-17(21)26/h3-7,12,14,16,22-23,25H,8H2,1-2H3,(H2,19,20,26)/t12-,14-,16-,18-/m1/s1
InChIKeyRQWSNUGDIQKVKJ-YIBWGGGYSA-N
XLogP-0.91
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
CID 140569807
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67027078
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
CID 69489086
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 142660888) is 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Cc1cc(C)cc(C(=O)[C@@]2(n3ccc(N)nc3=O)O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is RQWSNUGDIQKVKJ-YIBWGGGYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-9-5-10(2)7-11(6-9)15(24)18(16(25)14(23)12(8-22)27-18)21-4-3-13(19)20-17(21)26/h3-7,12,14,16,22-23,25H,8H2,1-2H3,(H2,19,20,26)/t12-,14-,16-,18-/m1/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 375.38 g/mol, XLogP of -0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 142660888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).