[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

C15H22N3O9P2S2+ — CID 130316544

IUPAC[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESCO[C@H]1C(OP(=S)(OC)OCCC#N)[C@@H](CO[P+](=O)S)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O9P2S2/c1-9-7-18(15(20)17-13(9)19)14-12(22-2)11(10(26-14)8-24-28(21)30)27-29(31,23-3)25-6-4-5-16/h7,10-12,14H,4,6,8H2,1-3H3,(H-,17,19,20,21,30)/p+1/t10-,11?,12+,14-,29?/m1/s1
InChIKeyWFLIYZZQGHZZLL-MQXQRDKASA-O
MW514.44 g/mol
LogP1.55
Rot. Bonds11

About [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (PubChem CID 130316544) has the molecular formula C15H22N3O9P2S2+ and a molecular weight of 514.44 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
PubChem CID130316544
Molecular FormulaC15H22N3O9P2S2+
Molecular Weight514.44 g/mol
Exact Mass514.03
IUPAC Name[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESCO[C@H]1C(OP(=S)(OC)OCCC#N)[C@@H](CO[P+](=O)S)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O9P2S2/c1-9-7-18(15(20)17-13(9)19)14-12(22-2)11(10(26-14)8-24-28(21)30)27-29(31,23-3)25-6-4-5-16/h7,10-12,14H,4,6,8H2,1-3H3,(H-,17,19,20,21,30)/p+1/t10-,11?,12+,14-,29?/m1/s1
InChIKeyWFLIYZZQGHZZLL-MQXQRDKASA-O
XLogP1.55
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 170536456
1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59957186
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155537750
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 90136209
3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 165030640
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
2-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-methylethanesulfonamide
CID 167509202
amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium
CID 177499872
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[1,1-difluoro-2-[(2R,3R,4R,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]-methylphosphoryl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118055685

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (CID 130316544) is [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is CO[C@H]1C(OP(=S)(OC)OCCC#N)[C@@H](CO[P+](=O)S)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The InChIKey is WFLIYZZQGHZZLL-MQXQRDKASA-O. The full InChI is InChI=1S/C15H21N3O9P2S2/c1-9-7-18(15(20)17-13(9)19)14-12(22-2)11(10(26-14)8-24-28(21)30)27-29(31,23-3)25-6-4-5-16/h7,10-12,14H,4,6,8H2,1-3H3,(H-,17,19,20,21,30)/p+1/t10-,11?,12+,14-,29?/m1/s1.
What are the key properties of [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium has a molecular weight of 514.44 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 130316544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).