[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate

C14H32O18P4 — CID 18394293

IUPAC[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCCCCO[C@@H]1[C@H](OCCCC)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C14H32O18P4/c1-3-5-7-27-9-10(28-8-6-4-2)12(30-34(18,19)20)14(32-36(24,25)26)13(31-35(21,22)23)11(9)29-33(15,16)17/h9-14H,3-8H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyXLOOPBUMALPFAF-XNBXPENISA-N
MW612.29 g/mol
LogP0.28
Rot. Bonds16

About [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate

[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 18394293) has the molecular formula C14H32O18P4 and a molecular weight of 612.29 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID18394293
Molecular FormulaC14H32O18P4
Molecular Weight612.29 g/mol
Exact Mass612.05
IUPAC Name[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCCCCO[C@@H]1[C@H](OCCCC)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C14H32O18P4/c1-3-5-7-27-9-10(28-8-6-4-2)12(30-34(18,19)20)14(32-36(24,25)26)13(31-35(21,22)23)11(9)29-33(15,16)17/h9-14H,3-8H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyXLOOPBUMALPFAF-XNBXPENISA-N
XLogP0.28
TPSA285.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.29
LogP ≤ 50.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate with MolForge

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Related Compounds

[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CID 87477569
2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
CID 87475014
hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
CID 87476517
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
azane;butyl dihydrogen phosphate
CID 173333807
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate
CID 173333281
[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 129040517
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (CID 18394293) is [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is CCCCO[C@@H]1[C@H](OCCCC)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is XLOOPBUMALPFAF-XNBXPENISA-N. The full InChI is InChI=1S/C14H32O18P4/c1-3-5-7-27-9-10(28-8-6-4-2)12(30-34(18,19)20)14(32-36(24,25)26)13(31-35(21,22)23)11(9)29-33(15,16)17/h9-14H,3-8H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t9-,10+,11-,12-,13+,14+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 612.29 g/mol, XLogP of 0.28, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 18394293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).