[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate

C13H31O21P5 — CID 139993747

IUPAC[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate
SMILESCCCCO[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@](CCC)(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C13H31O21P5/c1-3-5-7-29-9-8(30-35(14,15)16)10(31-36(17,18)19)12(33-38(23,24)25)13(6-4-2,34-39(26,27)28)11(9)32-37(20,21)22/h8-12H,3-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,10+,11-,12-,13+/m0/s1
InChIKeyYSSUZAVMJGKLKX-DIURFFJMSA-N
MW678.24 g/mol
LogP-0.25
Rot. Bonds16

About [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate

[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate (PubChem CID 139993747) has the molecular formula C13H31O21P5 and a molecular weight of 678.24 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate
PubChem CID139993747
Molecular FormulaC13H31O21P5
Molecular Weight678.24 g/mol
Exact Mass678.00
IUPAC Name[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate
SMILESCCCCO[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@](CCC)(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C13H31O21P5/c1-3-5-7-29-9-8(30-35(14,15)16)10(31-36(17,18)19)12(33-38(23,24)25)13(6-4-2,34-39(26,27)28)11(9)32-37(20,21)22/h8-12H,3-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,10+,11-,12-,13+/m0/s1
InChIKeyYSSUZAVMJGKLKX-DIURFFJMSA-N
XLogP-0.25
TPSA343.03 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen 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 [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate (CID 139993747) is [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate is CCCCO[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@](CCC)(OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate?
The InChIKey is YSSUZAVMJGKLKX-DIURFFJMSA-N. The full InChI is InChI=1S/C13H31O21P5/c1-3-5-7-29-9-8(30-35(14,15)16)10(31-36(17,18)19)12(33-38(23,24)25)13(6-4-2,34-39(26,27)28)11(9)32-37(20,21)22/h8-12H,3-7H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,10+,11-,12-,13+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate?
[(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate has a molecular weight of 678.24 g/mol, XLogP of -0.25, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6R)-2-butoxy-3,4,5,6-tetraphosphonooxy-4-propylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 139993747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).