[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C21H25N2O7PS2 — CID 150999983

IUPAC[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N2O7PS2/c1-12-10-23(21(26)22-19(12)24)18-9-16(29-20(25)15-7-5-4-6-8-15)17(28-18)11-27-31(32)30-13(2)14(3)33-31/h4-8,10,13-14,16-18H,9,11H2,1-3H3,(H,22,24,26)/t13-,14+,16+,17-,18-,31?/m1/s1
InChIKeyLTXBLTXDPCWJTB-WOBCYYNYSA-N
MW512.55 g/mol
LogP3.14
Rot. Bonds6

About [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 150999983) has the molecular formula C21H25N2O7PS2 and a molecular weight of 512.55 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID150999983
Molecular FormulaC21H25N2O7PS2
Molecular Weight512.55 g/mol
Exact Mass512.08
IUPAC Name[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N2O7PS2/c1-12-10-23(21(26)22-19(12)24)18-9-16(29-20(25)15-7-5-4-6-8-15)17(28-18)11-27-31(32)30-13(2)14(3)33-31/h4-8,10,13-14,16-18H,9,11H2,1-3H3,(H,22,24,26)/t13-,14+,16+,17-,18-,31?/m1/s1
InChIKeyLTXBLTXDPCWJTB-WOBCYYNYSA-N
XLogP3.14
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150980959
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 149035811
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
CID 11366205
CID 11366205
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 134871774
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
CID 101274022
CID 101274022
[(2R,3S,5R)-3-benzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylidenephosphanium
CID 14311038
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 150999983) is [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is LTXBLTXDPCWJTB-WOBCYYNYSA-N. The full InChI is InChI=1S/C21H25N2O7PS2/c1-12-10-23(21(26)22-19(12)24)18-9-16(29-20(25)15-7-5-4-6-8-15)17(28-18)11-27-31(32)30-13(2)14(3)33-31/h4-8,10,13-14,16-18H,9,11H2,1-3H3,(H,22,24,26)/t13-,14+,16+,17-,18-,31?/m1/s1.
What are the key properties of [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 512.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 150999983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).