1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H21N3O6S — CID 162471616

IUPAC1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNCC(CS)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O6S/c14-3-7(6-23)5-21-11-10(19)8(4-17)22-12(11)16-2-1-9(18)15-13(16)20/h1-2,7-8,10-12,17,19,23H,3-6,14H2,(H,15,18,20)/t7?,8-,10-,11-,12-/m1/s1
InChIKeyCTNUUWXFDMBOJG-BYVZJJQMSA-N
MW347.39 g/mol
LogP-2.32
Rot. Bonds7

About 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 162471616) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID162471616
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNCC(CS)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O6S/c14-3-7(6-23)5-21-11-10(19)8(4-17)22-12(11)16-2-1-9(18)15-13(16)20/h1-2,7-8,10-12,17,19,23H,3-6,14H2,(H,15,18,20)/t7?,8-,10-,11-,12-/m1/s1
InChIKeyCTNUUWXFDMBOJG-BYVZJJQMSA-N
XLogP-2.32
TPSA139.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140851962
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175862997
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 162471616) is 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is NCC(CS)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CTNUUWXFDMBOJG-BYVZJJQMSA-N. The full InChI is InChI=1S/C13H21N3O6S/c14-3-7(6-23)5-21-11-10(19)8(4-17)22-12(11)16-2-1-9(18)15-13(16)20/h1-2,7-8,10-12,17,19,23H,3-6,14H2,(H,15,18,20)/t7?,8-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of -2.32, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162471616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).