1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C9H11ClN2O4S — CID 18651937

IUPAC1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C9H11ClN2O4S/c10-6-7(14)4(3-13)16-8(6)12-2-1-5(17)11-9(12)15/h1-2,4,6-8,13-14H,3H2,(H,11,15,17)/t4-,6-,7-,8-/m1/s1
InChIKeyABGGSEANHQWEON-XVFCMESISA-N
MW278.72 g/mol
LogP-0.24
Rot. Bonds2

About 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 18651937) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID18651937
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C9H11ClN2O4S/c10-6-7(14)4(3-13)16-8(6)12-2-1-5(17)11-9(12)15/h1-2,4,6-8,13-14H,3H2,(H,11,15,17)/t4-,6-,7-,8-/m1/s1
InChIKeyABGGSEANHQWEON-XVFCMESISA-N
XLogP-0.24
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione
CID 172841071
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 158161311
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,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
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-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 18651937) is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is ABGGSEANHQWEON-XVFCMESISA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c10-6-7(14)4(3-13)16-8(6)12-2-1-5(17)11-9(12)15/h1-2,4,6-8,13-14H,3H2,(H,11,15,17)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 278.72 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 18651937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).