phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate

C6H16O18P4 — CID 87791385

IUPACphosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)C(O)[C@H]1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(10)6(22-28(19,20)24-26(14,15)16)5(3(1)9)21-27(17,18)23-25(11,12)13/h1-10H,(H,17,18)(H,19,20)(H2,11,12,13)(H2,14,15,16)/t1-,2+,3+,4?,5+,6+/m0/s1
InChIKeyLOGUMPVGZMNBBA-IFFHDVEOSA-N
MW500.07 g/mol
LogP-3.37
Rot. Bonds8

About phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate

phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate (PubChem CID 87791385) has the molecular formula C6H16O18P4 and a molecular weight of 500.07 g/mol. Its IUPAC name is phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
PubChem CID87791385
Molecular FormulaC6H16O18P4
Molecular Weight500.07 g/mol
Exact Mass499.93
IUPAC Namephosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)C(O)[C@H]1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(10)6(22-28(19,20)24-26(14,15)16)5(3(1)9)21-27(17,18)23-25(11,12)13/h1-10H,(H,17,18)(H,19,20)(H2,11,12,13)(H2,14,15,16)/t1-,2+,3+,4?,5+,6+/m0/s1
InChIKeyLOGUMPVGZMNBBA-IFFHDVEOSA-N
XLogP-3.37
TPSA307.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 5-3.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
[(1S,2R,3S,4R,5R,6S)-2-hydroxy-4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 122389780
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 91026686
phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960

Frequently Asked Questions

What is the IUPAC name of phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate?
The IUPAC name of phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate (CID 87791385) is phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate?
The canonical SMILES for phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate is O=P(O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)C(O)[C@H]1OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate?
The InChIKey is LOGUMPVGZMNBBA-IFFHDVEOSA-N. The full InChI is InChI=1S/C6H16O18P4/c7-1-2(8)4(10)6(22-28(19,20)24-26(14,15)16)5(3(1)9)21-27(17,18)23-25(11,12)13/h1-10H,(H,17,18)(H,19,20)(H2,11,12,13)(H2,14,15,16)/t1-,2+,3+,4?,5+,6+/m0/s1.
What are the key properties of phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate?
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 500.07 g/mol, XLogP of -3.37, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 87791385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).