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

C15H15N3O7S2 — CID 24867027

IUPAC1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2SSc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H15N3O7S2/c19-7-9-12(21)13(14(25-9)17-6-5-11(20)16-15(17)22)27-26-10-4-2-1-3-8(10)18(23)24/h1-6,9,12-14,19,21H,7H2,(H,16,20,22)/t9-,12?,13?,14-/m1/s1
InChIKeyGMHPNJBYDORLDS-QKBYSORXSA-N
MW413.43 g/mol
LogP0.50
Rot. Bonds6

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

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 24867027) has the molecular formula C15H15N3O7S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID24867027
Molecular FormulaC15H15N3O7S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2SSc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H15N3O7S2/c19-7-9-12(21)13(14(25-9)17-6-5-11(20)16-15(17)22)27-26-10-4-2-1-3-8(10)18(23)24/h1-6,9,12-14,19,21H,7H2,(H,16,20,22)/t9-,12?,13?,14-/m1/s1
InChIKeyGMHPNJBYDORLDS-QKBYSORXSA-N
XLogP0.50
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylsulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 69050014
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
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 135122087
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 24867027) is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)C(O)C2SSc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GMHPNJBYDORLDS-QKBYSORXSA-N. The full InChI is InChI=1S/C15H15N3O7S2/c19-7-9-12(21)13(14(25-9)17-6-5-11(20)16-15(17)22)27-26-10-4-2-1-3-8(10)18(23)24/h1-6,9,12-14,19,21H,7H2,(H,16,20,22)/t9-,12?,13?,14-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 413.43 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 24867027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).