1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione

C9H11N3O7S — CID 11077595

IUPAC1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7S/c13-2-4-5(14)6(15)8(20-4)11-1-3(12(18)19)7(16)10-9(11)17/h1,4-6,8,13-15H,2H2,(H,10,16,17)/t4-,5+,6+,8-/m0/s1
InChIKeyYEPGYLUXMOEJOP-FJDLHZNMSA-N
MW305.27 g/mol
LogP-2.23
Rot. Bonds3

About 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione

1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione (PubChem CID 11077595) has the molecular formula C9H11N3O7S and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
PubChem CID11077595
Molecular FormulaC9H11N3O7S
Molecular Weight305.27 g/mol
Exact Mass305.03
IUPAC Name1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7S/c13-2-4-5(14)6(15)8(20-4)11-1-3(12(18)19)7(16)10-9(11)17/h1,4-6,8,13-15H,2H2,(H,10,16,17)/t4-,5+,6+,8-/m0/s1
InChIKeyYEPGYLUXMOEJOP-FJDLHZNMSA-N
XLogP-2.23
TPSA158.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123466521
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 58492894
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11608809
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
CID 101124387
5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
CID 11035581
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
CID 159360455
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
5-chloro-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10802590
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione
CID 106931061
5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101108223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione (CID 11077595) is 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione?
The InChIKey is YEPGYLUXMOEJOP-FJDLHZNMSA-N. The full InChI is InChI=1S/C9H11N3O7S/c13-2-4-5(14)6(15)8(20-4)11-1-3(12(18)19)7(16)10-9(11)17/h1,4-6,8,13-15H,2H2,(H,10,16,17)/t4-,5+,6+,8-/m0/s1.
What are the key properties of 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione?
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione has a molecular weight of 305.27 g/mol, XLogP of -2.23, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 11077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).