1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione

C10H13Cl2N2O7PS — CID 45104742

IUPAC1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
SMILESCSc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(Cl)Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13Cl2N2O7PS/c1-23-6-2-5(15)13-10(18)14(6)9-8(17)7(16)4(21-9)3-20-22(11,12)19/h2,4,7-9,16-17H,3H2,1H3,(H,13,15,18)/t4-,7-,8-,9-/m1/s1
InChIKeyQMSALNZOMSDGHL-XCBZGROMSA-N
MW407.17 g/mol
LogP0.48
Rot. Bonds5

About 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione (PubChem CID 45104742) has the molecular formula C10H13Cl2N2O7PS and a molecular weight of 407.17 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
PubChem CID45104742
Molecular FormulaC10H13Cl2N2O7PS
Molecular Weight407.17 g/mol
Exact Mass405.96
IUPAC Name1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
SMILESCSc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(Cl)Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13Cl2N2O7PS/c1-23-6-2-5(15)13-10(18)14(6)9-8(17)7(16)4(21-9)3-20-22(11,12)19/h2,4,7-9,16-17H,3H2,1H3,(H,13,15,18)/t4-,7-,8-,9-/m1/s1
InChIKeyQMSALNZOMSDGHL-XCBZGROMSA-N
XLogP0.48
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 16733813
[(2R,3R,4R,5R)-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118205163
trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 162679357
3-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 158907779
3-[(2R,4R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 159223307
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 126564113
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylsulfanylphosphinic acid
CID 123915645
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione (CID 45104742) is 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione is CSc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(Cl)Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione?
The InChIKey is QMSALNZOMSDGHL-XCBZGROMSA-N. The full InChI is InChI=1S/C10H13Cl2N2O7PS/c1-23-6-2-5(15)13-10(18)14(6)9-8(17)7(16)4(21-9)3-20-22(11,12)19/h2,4,7-9,16-17H,3H2,1H3,(H,13,15,18)/t4-,7-,8-,9-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione has a molecular weight of 407.17 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 45104742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).