2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate

C14H24O6P2S2 — CID 87474183

IUPAC2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate
SMILESO=P(O)(OC1CC2CCC1C2)OP(=O)(OC1CC2CCC1C2)SS
InChIInChI=1S/C14H24O6P2S2/c15-21(16,18-13-7-9-1-3-11(13)5-9)20-22(17,24-23)19-14-8-10-2-4-12(14)6-10/h9-14,23H,1-8H2,(H,15,16)
InChIKeyIRKARXDSQMFAML-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.20
Rot. Bonds7

About 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate

2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate (PubChem CID 87474183) has the molecular formula C14H24O6P2S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate
PubChem CID87474183
Molecular FormulaC14H24O6P2S2
Molecular Weight414.42 g/mol
Exact Mass414.05
IUPAC Name2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate
SMILESO=P(O)(OC1CC2CCC1C2)OP(=O)(OC1CC2CCC1C2)SS
InChIInChI=1S/C14H24O6P2S2/c15-21(16,18-13-7-9-1-3-11(13)5-9)20-22(17,24-23)19-14-8-10-2-4-12(14)6-10/h9-14,23H,1-8H2,(H,15,16)
InChIKeyIRKARXDSQMFAML-UHFFFAOYSA-N
XLogP5.20
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)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-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate (CID 87474183) is 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate is O=P(O)(OC1CC2CCC1C2)OP(=O)(OC1CC2CCC1C2)SS.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate?
The InChIKey is IRKARXDSQMFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6P2S2/c15-21(16,18-13-7-9-1-3-11(13)5-9)20-22(17,24-23)19-14-8-10-2-4-12(14)6-10/h9-14,23H,1-8H2,(H,15,16).
What are the key properties of 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate?
2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate has a molecular weight of 414.42 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl [2-bicyclo[2.2.1]heptanyloxy(disulfanyl)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87474183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).