[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate

C16H40O34P8 — CID 139993744

IUPAC[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate
SMILESCCCCOC1(C(CC)OP(=O)(O)OOP(=O)(O)O)CCC(OP(=O)(O)OOP(=O)(O)O)C(OP(=O)(O)OOP(=O)(O)O)C1(OCCC)OP(=O)(O)OOP(=O)(O)O
InChIInChI=1S/C16H40O34P8/c1-4-7-11-37-15(13(6-3)40-56(31,32)48-44-52(20,21)22)9-8-12(39-55(29,30)47-43-51(17,18)19)14(41-57(33,34)49-45-53(23,24)25)16(15,38-10-5-2)42-58(35,36)50-46-54(26,27)28/h12-14H,4-11H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyDLFDTMBWYHBGLV-UHFFFAOYSA-N
MW1024.25 g/mol
LogP1.61
Rot. Bonds29

About [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate

[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate (PubChem CID 139993744) has the molecular formula C16H40O34P8 and a molecular weight of 1024.25 g/mol. Its IUPAC name is [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate.

Molecular Properties

Compound Name[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate
PubChem CID139993744
Molecular FormulaC16H40O34P8
Molecular Weight1024.25 g/mol
Exact Mass1023.93
IUPAC Name[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate
SMILESCCCCOC1(C(CC)OP(=O)(O)OOP(=O)(O)O)CCC(OP(=O)(O)OOP(=O)(O)O)C(OP(=O)(O)OOP(=O)(O)O)C1(OCCC)OP(=O)(O)OOP(=O)(O)O
InChIInChI=1S/C16H40O34P8/c1-4-7-11-37-15(13(6-3)40-56(31,32)48-44-52(20,21)22)9-8-12(39-55(29,30)47-43-51(17,18)19)14(41-57(33,34)49-45-53(23,24)25)16(15,38-10-5-2)42-58(35,36)50-46-54(26,27)28/h12-14H,4-11H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyDLFDTMBWYHBGLV-UHFFFAOYSA-N
XLogP1.61
TPSA508.54 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.25
LogP ≤ 51.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy 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-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate?
The IUPAC name of [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate (CID 139993744) is [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate.
What is the SMILES notation for [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate?
The canonical SMILES for [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate is CCCCOC1(C(CC)OP(=O)(O)OOP(=O)(O)O)CCC(OP(=O)(O)OOP(=O)(O)O)C(OP(=O)(O)OOP(=O)(O)O)C1(OCCC)OP(=O)(O)OOP(=O)(O)O.
What is the InChIKey of [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate?
The InChIKey is DLFDTMBWYHBGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H40O34P8/c1-4-7-11-37-15(13(6-3)40-56(31,32)48-44-52(20,21)22)9-8-12(39-55(29,30)47-43-51(17,18)19)14(41-57(33,34)49-45-53(23,24)25)16(15,38-10-5-2)42-58(35,36)50-46-54(26,27)28/h12-14H,4-11H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28).
What are the key properties of [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate?
[2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate has a molecular weight of 1024.25 g/mol, XLogP of 1.61, 29 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-5,6-bis[[hydroxy(phosphonoperoxy)phosphoryl]oxy]-2-[1-[hydroxy(phosphonoperoxy)phosphoryl]oxypropyl]-1-propoxycyclohexyl] phosphonooxy hydrogen phosphate is sourced from PubChem (CID 139993744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).