1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H18N2O4S2 — CID 24822455

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@](CO)(Sc3ccccc3)S2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4S2/c1-10-8-18(15(22)17-14(10)21)13-7-12(20)16(9-19,24-13)23-11-5-3-2-4-6-11/h2-6,8,12-13,19-20H,7,9H2,1H3,(H,17,21,22)/t12-,13+,16+/m0/s1
InChIKeyMXGCKLVQCUSYQH-WOSRLPQWSA-N
MW366.46 g/mol
LogP1.32
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 24822455) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID24822455
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@](CO)(Sc3ccccc3)S2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4S2/c1-10-8-18(15(22)17-14(10)21)13-7-12(20)16(9-19,24-13)23-11-5-3-2-4-6-11/h2-6,8,12-13,19-20H,7,9H2,1H3,(H,17,21,22)/t12-,13+,16+/m0/s1
InChIKeyMXGCKLVQCUSYQH-WOSRLPQWSA-N
XLogP1.32
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[4-hydroxy-5-(hydroxymethyl)-5-methylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71317513
1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46217900
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
1-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132558163
1-[(2S,5R)-5-(hydroxymethyl)-5-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102285706
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110154034
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate
CID 101007052

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 24822455) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@](CO)(Sc3ccccc3)S2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MXGCKLVQCUSYQH-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-10-8-18(15(22)17-14(10)21)13-7-12(20)16(9-19,24-13)23-11-5-3-2-4-6-11/h2-6,8,12-13,19-20H,7,9H2,1H3,(H,17,21,22)/t12-,13+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 366.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 24822455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).