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

C16H17N3O6S2 — CID 59248809

IUPAC1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(SSc3ccc([N+](=O)[O-])cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O6S2/c1-9-7-18(16(22)17-15(9)21)14-6-13(12(8-20)25-14)27-26-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,17,21,22)/t12-,13?,14-/m1/s1
InChIKeyGNCSKLIHFSFARZ-WYAMFQBQSA-N
MW411.46 g/mol
LogP1.84
Rot. Bonds6

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

1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 59248809) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID59248809
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(SSc3ccc([N+](=O)[O-])cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O6S2/c1-9-7-18(16(22)17-15(9)21)14-6-13(12(8-20)25-14)27-26-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,17,21,22)/t12-,13?,14-/m1/s1
InChIKeyGNCSKLIHFSFARZ-WYAMFQBQSA-N
XLogP1.84
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 44560560
[(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite
CID 10460168
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71159001
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
CID 23519718
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfanylsulfinyl-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 143565402

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 59248809) is 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(SSc3ccc([N+](=O)[O-])cc3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GNCSKLIHFSFARZ-WYAMFQBQSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-9-7-18(16(22)17-15(9)21)14-6-13(12(8-20)25-14)27-26-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,17,21,22)/t12-,13?,14-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 59248809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).