[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate

C6H19O27P7 — CID 53379639

IUPAC[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H19O27P7/c7-1-2(8)4(28-38(21,22)31-35(12,13)14)6(30-40(25,26)33-37(18,19)20)5(3(1)27-34(9,10)11)29-39(23,24)32-36(15,16)17/h1-8H,(H,21,22)(H,23,24)(H,25,26)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4+,5-,6+/m1/s1
InChIKeyMSWRRLHALNLEIK-KENVZAIASA-N
MW740.01 g/mol
LogP-3.02
Rot. Bonds14

About [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate

[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate (PubChem CID 53379639) has the molecular formula C6H19O27P7 and a molecular weight of 740.01 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
PubChem CID53379639
Molecular FormulaC6H19O27P7
Molecular Weight740.01 g/mol
Exact Mass739.83
IUPAC Name[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H19O27P7/c7-1-2(8)4(28-38(21,22)31-35(12,13)14)6(30-40(25,26)33-37(18,19)20)5(3(1)27-34(9,10)11)29-39(23,24)32-36(15,16)17/h1-8H,(H,21,22)(H,23,24)(H,25,26)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4+,5-,6+/m1/s1
InChIKeyMSWRRLHALNLEIK-KENVZAIASA-N
XLogP-3.02
TPSA447.09 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.01
LogP ≤ 5-3.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate with MolForge

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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
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
[(1S,2R,3S,4R,5R,6S)-2-hydroxy-4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 122389780
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate?
The IUPAC name of [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate (CID 53379639) is [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate is O=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate?
The InChIKey is MSWRRLHALNLEIK-KENVZAIASA-N. The full InChI is InChI=1S/C6H19O27P7/c7-1-2(8)4(28-38(21,22)31-35(12,13)14)6(30-40(25,26)33-37(18,19)20)5(3(1)27-34(9,10)11)29-39(23,24)32-36(15,16)17/h1-8H,(H,21,22)(H,23,24)(H,25,26)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4+,5-,6+/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate?
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate has a molecular weight of 740.01 g/mol, XLogP of -3.02, 14 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate is sourced from PubChem (CID 53379639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).