1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione

C11H17N2O7PS — CID 121342707

IUPAC1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOP(O)(=S)OCC1COC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C11H17N2O7PS/c1-7-3-13(11(15)12-10(7)14)9-6-18-4-8(20-9)5-19-21(16,22)17-2/h3,8-9H,4-6H2,1-2H3,(H,16,22)(H,12,14,15)/t8?,9-,21?/m1/s1
InChIKeySNRDRIRQIWRRHP-HGLPFBIVSA-N
MW352.31 g/mol
LogP-0.36
Rot. Bonds5

About 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 121342707) has the molecular formula C11H17N2O7PS and a molecular weight of 352.31 g/mol. Its IUPAC name is 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID121342707
Molecular FormulaC11H17N2O7PS
Molecular Weight352.31 g/mol
Exact Mass352.05
IUPAC Name1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOP(O)(=S)OCC1COC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C11H17N2O7PS/c1-7-3-13(11(15)12-10(7)14)9-6-18-4-8(20-9)5-19-21(16,22)17-2/h3,8-9H,4-6H2,1-2H3,(H,16,22)(H,12,14,15)/t8?,9-,21?/m1/s1
InChIKeySNRDRIRQIWRRHP-HGLPFBIVSA-N
XLogP-0.36
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118680569
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione (CID 121342707) is 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione is COP(O)(=S)OCC1COC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SNRDRIRQIWRRHP-HGLPFBIVSA-N. The full InChI is InChI=1S/C11H17N2O7PS/c1-7-3-13(11(15)12-10(7)14)9-6-18-4-8(20-9)5-19-21(16,22)17-2/h3,8-9H,4-6H2,1-2H3,(H,16,22)(H,12,14,15)/t8?,9-,21?/m1/s1.
What are the key properties of 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 352.31 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 121342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).