[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C23H32NO14P3S — CID 158580592

IUPAC[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESCCc1cc([N+](=O)[O-])c(C(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](C)CC2O)cc1Sc1ccccc1
InChIInChI=1S/C23H32NO14P3S/c1-4-17-11-20(24(26)27)19(12-23(17)42-18-8-6-5-7-9-18)15(2)13-34-39(28,29)37-41(32,33)38-40(30,31)35-14-22-21(25)10-16(3)36-22/h5-9,11-12,15-16,21-22,25H,4,10,13-14H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16-,21?,22+/m0/s1
InChIKeyHTFAINGCHDNSRO-ZEDYHNJOSA-N
MW671.49 g/mol
LogP5.32
Rot. Bonds15

About [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 158580592) has the molecular formula C23H32NO14P3S and a molecular weight of 671.49 g/mol. Its IUPAC name is [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
PubChem CID158580592
Molecular FormulaC23H32NO14P3S
Molecular Weight671.49 g/mol
Exact Mass671.08
IUPAC Name[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESCCc1cc([N+](=O)[O-])c(C(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](C)CC2O)cc1Sc1ccccc1
InChIInChI=1S/C23H32NO14P3S/c1-4-17-11-20(24(26)27)19(12-23(17)42-18-8-6-5-7-9-18)15(2)13-34-39(28,29)37-41(32,33)38-40(30,31)35-14-22-21(25)10-16(3)36-22/h5-9,11-12,15-16,21-22,25H,4,10,13-14H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16-,21?,22+/m0/s1
InChIKeyHTFAINGCHDNSRO-ZEDYHNJOSA-N
XLogP5.32
TPSA221.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.49
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 158580592) is [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is CCc1cc([N+](=O)[O-])c(C(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](C)CC2O)cc1Sc1ccccc1.
What is the InChIKey of [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The InChIKey is HTFAINGCHDNSRO-ZEDYHNJOSA-N. The full InChI is InChI=1S/C23H32NO14P3S/c1-4-17-11-20(24(26)27)19(12-23(17)42-18-8-6-5-7-9-18)15(2)13-34-39(28,29)37-41(32,33)38-40(30,31)35-14-22-21(25)10-16(3)36-22/h5-9,11-12,15-16,21-22,25H,4,10,13-14H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16-,21?,22+/m0/s1.
What are the key properties of [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 671.49 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxy-hydroxyphosphoryl] [hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 158580592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).