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

C9H21O15P3 — CID 21365875

IUPAC[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC
InChIInChI=1S/C9H21O15P3/c1-19-4-5(20-2)7(22-25(10,11)12)9(24-27(16,17)18)8(6(4)21-3)23-26(13,14)15/h4-9H,1-3H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4?,5-,6+,7-,8-,9?/m0/s1
InChIKeyHPACEPMFCMPMJG-VCQVLUMJSA-N
MW462.17 g/mol
LogP-1.52
Rot. Bonds9

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

[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 21365875) has the molecular formula C9H21O15P3 and a molecular weight of 462.17 g/mol. Its IUPAC name is [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID21365875
Molecular FormulaC9H21O15P3
Molecular Weight462.17 g/mol
Exact Mass462.01
IUPAC Name[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCOC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC
InChIInChI=1S/C9H21O15P3/c1-19-4-5(20-2)7(22-25(10,11)12)9(24-27(16,17)18)8(6(4)21-3)23-26(13,14)15/h4-9H,1-3H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4?,5-,6+,7-,8-,9?/m0/s1
InChIKeyHPACEPMFCMPMJG-VCQVLUMJSA-N
XLogP-1.52
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate (CID 21365875) is [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate is COC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC.
What is the InChIKey of [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is HPACEPMFCMPMJG-VCQVLUMJSA-N. The full InChI is InChI=1S/C9H21O15P3/c1-19-4-5(20-2)7(22-25(10,11)12)9(24-27(16,17)18)8(6(4)21-3)23-26(13,14)15/h4-9H,1-3H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4?,5-,6+,7-,8-,9?/m0/s1.
What are the key properties of [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
[(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 462.17 g/mol, XLogP of -1.52, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S)-2,3,4-trimethoxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 21365875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).