1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione

C11H14N2O4S — CID 46217900

IUPAC1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@]3(CO)S[C@H]23)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4S/c1-5-3-13(10(17)12-9(5)16)6-2-7(15)11(4-14)8(6)18-11/h3,6-8,14-15H,2,4H2,1H3,(H,12,16,17)/t6-,7-,8+,11-/m0/s1
InChIKeySXPIHDZVUDSPLZ-SDCKUUTBSA-N
MW270.31 g/mol
LogP-1.00
Rot. Bonds2

About 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 46217900) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID46217900
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@]3(CO)S[C@H]23)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O4S/c1-5-3-13(10(17)12-9(5)16)6-2-7(15)11(4-14)8(6)18-11/h3,6-8,14-15H,2,4H2,1H3,(H,12,16,17)/t6-,7-,8+,11-/m0/s1
InChIKeySXPIHDZVUDSPLZ-SDCKUUTBSA-N
XLogP-1.00
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-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,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-phenylsulfanylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24822455
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
1-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132558163
1-[(4R)-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 138975124
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione (CID 46217900) is 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@]3(CO)S[C@H]23)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SXPIHDZVUDSPLZ-SDCKUUTBSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-5-3-13(10(17)12-9(5)16)6-2-7(15)11(4-14)8(6)18-11/h3,6-8,14-15H,2,4H2,1H3,(H,12,16,17)/t6-,7-,8+,11-/m0/s1.
What are the key properties of 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 270.31 g/mol, XLogP of -1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46217900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).