benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate

C17H18N2O6S — CID 90976262

IUPACbenzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIInChI=1S/C17H18N2O6S/c20-8-13-12(21)6-14(25-13)19-7-11(15(26)18-17(19)23)16(22)24-9-10-4-2-1-3-5-10/h1-5,7,12-14,20-21H,6,8-9H2,(H,18,23,26)/t12-,13+,14+/m0/s1
InChIKeyGXWLVRDCDVMOIS-BFHYXJOUSA-N
MW378.41 g/mol
LogP0.90
Rot. Bonds5

About benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate

benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 90976262) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate
PubChem CID90976262
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namebenzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIInChI=1S/C17H18N2O6S/c20-8-13-12(21)6-14(25-13)19-7-11(15(26)18-17(19)23)16(22)24-9-10-4-2-1-3-5-10/h1-5,7,12-14,20-21H,6,8-9H2,(H,18,23,26)/t12-,13+,14+/m0/s1
InChIKeyGXWLVRDCDVMOIS-BFHYXJOUSA-N
XLogP0.90
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylethenyl)pyrimidine-2,4-dione
CID 11782475
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
CID 121487508
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylprop-2-enoyl)pyrimidine-2,4-dione
CID 67939748
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate
CID 22841777

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate (CID 90976262) is benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S.
What is the InChIKey of benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is GXWLVRDCDVMOIS-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H18N2O6S/c20-8-13-12(21)6-14(25-13)19-7-11(15(26)18-17(19)23)16(22)24-9-10-4-2-1-3-5-10/h1-5,7,12-14,20-21H,6,8-9H2,(H,18,23,26)/t12-,13+,14+/m0/s1.
What are the key properties of benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate?
benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 90976262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).