3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide

C14H22N4O6 — CID 140569807

IUPAC3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N4O6/c1-17(2)10(20)3-5-14(12(22)11(21)8(7-19)24-14)18-6-4-9(15)16-13(18)23/h4,6,8,11-12,19,21-22H,3,5,7H2,1-2H3,(H2,15,16,23)/t8-,11-,12-,14-/m1/s1
InChIKeyJUSQUANIDQJPAP-LHNIVKCTSA-N
MW342.35 g/mol
LogP-2.54
Rot. Bonds5

About 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide

3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide (PubChem CID 140569807) has the molecular formula C14H22N4O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
PubChem CID140569807
Molecular FormulaC14H22N4O6
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N4O6/c1-17(2)10(20)3-5-14(12(22)11(21)8(7-19)24-14)18-6-4-9(15)16-13(18)23/h4,6,8,11-12,19,21-22H,3,5,7H2,1-2H3,(H2,15,16,23)/t8-,11-,12-,14-/m1/s1
InChIKeyJUSQUANIDQJPAP-LHNIVKCTSA-N
XLogP-2.54
TPSA151.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
CID 69489086
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
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,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
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-[(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-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371
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,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)-3-pentyl-3-silyloxyoxolan-2-yl]pyrimidin-2-one
CID 173140089
4-amino-1-[(2S,3R,4R,5R)-3-butyl-2-dimethylsilyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 154293662

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 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) is 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide?
The InChIKey is JUSQUANIDQJPAP-LHNIVKCTSA-N. The full InChI is InChI=1S/C14H22N4O6/c1-17(2)10(20)3-5-14(12(22)11(21)8(7-19)24-14)18-6-4-9(15)16-13(18)23/h4,6,8,11-12,19,21-22H,3,5,7H2,1-2H3,(H2,15,16,23)/t8-,11-,12-,14-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide?
3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide has a molecular weight of 342.35 g/mol, XLogP of -2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 140569807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).