[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate

C18H20ClN3O9S — CID 100947405

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)CCc3ccc(Cl)cc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O9S/c1-10-8-21(18(25)20-17(10)24)16-7-14(23)15(31-16)9-30-32(28,29)5-4-11-2-3-12(19)6-13(11)22(26)27/h2-3,6,8,14-16,23H,4-5,7,9H2,1H3,(H,20,24,25)/t14-,15+,16+/m0/s1
InChIKeyOAEAHDYFJFSXJD-ARFHVFGLSA-N
MW489.89 g/mol
LogP0.64
Rot. Bonds8

About [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate (PubChem CID 100947405) has the molecular formula C18H20ClN3O9S and a molecular weight of 489.89 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate
PubChem CID100947405
Molecular FormulaC18H20ClN3O9S
Molecular Weight489.89 g/mol
Exact Mass489.06
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)CCc3ccc(Cl)cc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O9S/c1-10-8-21(18(25)20-17(10)24)16-7-14(23)15(31-16)9-30-32(28,29)5-4-11-2-3-12(19)6-13(11)22(26)27/h2-3,6,8,14-16,23H,4-5,7,9H2,1H3,(H,20,24,25)/t14-,15+,16+/m0/s1
InChIKeyOAEAHDYFJFSXJD-ARFHVFGLSA-N
XLogP0.64
TPSA170.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
CID 15289340
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
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(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
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate (CID 100947405) is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate is Cc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)CCc3ccc(Cl)cc3[N+](=O)[O-])O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate?
The InChIKey is OAEAHDYFJFSXJD-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H20ClN3O9S/c1-10-8-21(18(25)20-17(10)24)16-7-14(23)15(31-16)9-30-32(28,29)5-4-11-2-3-12(19)6-13(11)22(26)27/h2-3,6,8,14-16,23H,4-5,7,9H2,1H3,(H,20,24,25)/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate?
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate has a molecular weight of 489.89 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-chloro-2-nitrophenyl)ethanesulfonate is sourced from PubChem (CID 100947405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).