[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C12H23O14P — CID 101490616

IUPAC[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)O[13CH]1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/t1?,2?,3-,4+,5-,6+,7-,8-,9+,10+,11?,12?/i11+1/m0/s1
InChIKeyFIIUDBCIQWHEHT-UGMREFPDSA-N
MW423.27 g/mol
LogP-6.51
Rot. Bonds4

About [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 101490616) has the molecular formula C12H23O14P and a molecular weight of 423.27 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
PubChem CID101490616
Molecular FormulaC12H23O14P
Molecular Weight423.27 g/mol
Exact Mass423.09
IUPAC Name[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)O[13CH]1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/t1?,2?,3-,4+,5-,6+,7-,8-,9+,10+,11?,12?/i11+1/m0/s1
InChIKeyFIIUDBCIQWHEHT-UGMREFPDSA-N
XLogP-6.51
TPSA258.06 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.27
LogP ≤ 5-6.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol
CID 121400591
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
CID 14860413
(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The IUPAC name of [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 101490616) is [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is O=P(O)(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)O[13CH]1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The InChIKey is FIIUDBCIQWHEHT-UGMREFPDSA-N. The full InChI is InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/t1?,2?,3-,4+,5-,6+,7-,8-,9+,10+,11?,12?/i11+1/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 423.27 g/mol, XLogP of -6.51, 4 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 101490616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).