[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate

C24H28ClN2O13P — CID 69476969

IUPAC[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC2CCCO2)[C@]1(O)OP(=O)(O)Oc1ccccc1Cl
InChIInChI=1S/C24H28ClN2O13P/c1-14(28)8-9-19(30)36-13-17-24(32,40-41(33,34)39-16-6-3-2-5-15(16)25)21(38-20-7-4-12-35-20)22(37-17)27-11-10-18(29)26-23(27)31/h2-3,5-6,10-11,17,20-22,32H,4,7-9,12-13H2,1H3,(H,33,34)(H,26,29,31)/t17-,20?,21+,22-,24-/m1/s1
InChIKeyFOYHXRACOSHVNF-VZZZQXOLSA-N
MW618.92 g/mol
LogP1.41
Rot. Bonds12

About [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 69476969) has the molecular formula C24H28ClN2O13P and a molecular weight of 618.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
PubChem CID69476969
Molecular FormulaC24H28ClN2O13P
Molecular Weight618.92 g/mol
Exact Mass618.10
IUPAC Name[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC2CCCO2)[C@]1(O)OP(=O)(O)Oc1ccccc1Cl
InChIInChI=1S/C24H28ClN2O13P/c1-14(28)8-9-19(30)36-13-17-24(32,40-41(33,34)39-16-6-3-2-5-15(16)25)21(38-20-7-4-12-35-20)22(37-17)27-11-10-18(29)26-23(27)31/h2-3,5-6,10-11,17,20-22,32H,4,7-9,12-13H2,1H3,(H,33,34)(H,26,29,31)/t17-,20?,21+,22-,24-/m1/s1
InChIKeyFOYHXRACOSHVNF-VZZZQXOLSA-N
XLogP1.41
TPSA201.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)oxolan-3-yl] naphthalen-1-yl hydrogen phosphate
CID 70423813
[(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium
CID 87849341
[(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 87849344
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10746074
[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10626441
butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 138736012
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
CID 91321824
1-[(2R,3R,4R,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 22981520
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 70535707
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11734856
1-[(2R,3R,5S)-3-[(2S)-oxan-2-yl]oxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 124581828

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate (CID 69476969) is [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC2CCCO2)[C@]1(O)OP(=O)(O)Oc1ccccc1Cl.
What is the InChIKey of [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The InChIKey is FOYHXRACOSHVNF-VZZZQXOLSA-N. The full InChI is InChI=1S/C24H28ClN2O13P/c1-14(28)8-9-19(30)36-13-17-24(32,40-41(33,34)39-16-6-3-2-5-15(16)25)21(38-20-7-4-12-35-20)22(37-17)27-11-10-18(29)26-23(27)31/h2-3,5-6,10-11,17,20-22,32H,4,7-9,12-13H2,1H3,(H,33,34)(H,26,29,31)/t17-,20?,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?
[(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 618.92 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-[(2-chlorophenoxy)-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 69476969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).