5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one

C9H11Cl2N2O6PS — CID 129264300

IUPAC5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1[C@@H]1O[C@H](COP(=O)(Cl)Cl)C(O)C1O
InChIInChI=1S/C9H11Cl2N2O6PS/c10-20(11,17)18-2-4-5(14)6(15)7(19-4)3-1-12-9(21)13-8(3)16/h1,4-7,14-15H,2H2,(H2,12,13,16,21)/t4-,5?,6?,7+/m1/s1
InChIKeyKUCZHLIXBLUREJ-BLOUUBGSSA-N
MW377.14 g/mol
LogP1.20
Rot. Bonds4

About 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 129264300) has the molecular formula C9H11Cl2N2O6PS and a molecular weight of 377.14 g/mol. Its IUPAC name is 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID129264300
Molecular FormulaC9H11Cl2N2O6PS
Molecular Weight377.14 g/mol
Exact Mass375.95
IUPAC Name5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1[C@@H]1O[C@H](COP(=O)(Cl)Cl)C(O)C1O
InChIInChI=1S/C9H11Cl2N2O6PS/c10-20(11,17)18-2-4-5(14)6(15)7(19-4)3-1-12-9(21)13-8(3)16/h1,4-7,14-15H,2H2,(H2,12,13,16,21)/t4-,5?,6?,7+/m1/s1
InChIKeyKUCZHLIXBLUREJ-BLOUUBGSSA-N
XLogP1.20
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 129144206
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
CID 155906115
CID 155906115
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 167189633
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 118476629
5-[(2S,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 118149104
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methyl]phosphinic acid
CID 134486753
[(2R,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 159100675
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 158031902
[(2R,3S,4R)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 159469943
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 159469946

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 129264300) is 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1[C@@H]1O[C@H](COP(=O)(Cl)Cl)C(O)C1O.
What is the InChIKey of 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KUCZHLIXBLUREJ-BLOUUBGSSA-N. The full InChI is InChI=1S/C9H11Cl2N2O6PS/c10-20(11,17)18-2-4-5(14)6(15)7(19-4)3-1-12-9(21)13-8(3)16/h1,4-7,14-15H,2H2,(H2,12,13,16,21)/t4-,5?,6?,7+/m1/s1.
What are the key properties of 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 377.14 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 129264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).