(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid

C11H21O19P3 — CID 135852760

IUPAC(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid
SMILESO=C(O)C[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H21O19P3/c12-4(13)1-3(11(17)18)2-27-33(25,26)30-10-6(15)8(28-31(19,20)21)5(14)9(7(10)16)29-32(22,23)24/h3,5-10,14-16H,1-2H2,(H,12,13)(H,17,18)(H,25,26)(H2,19,20,21)(H2,22,23,24)/t3-,5?,6+,7+,8-,9+,10?/m0/s1
InChIKeyGJQVMIMWOYKFHF-SVDZHZODSA-N
MW550.19 g/mol
LogP-3.28
Rot. Bonds12

About (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid

(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid (PubChem CID 135852760) has the molecular formula C11H21O19P3 and a molecular weight of 550.19 g/mol. Its IUPAC name is (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid
PubChem CID135852760
Molecular FormulaC11H21O19P3
Molecular Weight550.19 g/mol
Exact Mass549.99
IUPAC Name(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid
SMILESO=C(O)C[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H21O19P3/c12-4(13)1-3(11(17)18)2-27-33(25,26)30-10-6(15)8(28-31(19,20)21)5(14)9(7(10)16)29-32(22,23)24/h3,5-10,14-16H,1-2H2,(H,12,13)(H,17,18)(H,25,26)(H2,19,20,21)(H2,22,23,24)/t3-,5?,6+,7+,8-,9+,10?/m0/s1
InChIKeyGJQVMIMWOYKFHF-SVDZHZODSA-N
XLogP-3.28
TPSA324.57 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.19
LogP ≤ 5-3.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid with MolForge

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Related Compounds

[(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 146924711
(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300
(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
CID 4634718
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
CID 10701090
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
CID 10745373
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid?
The IUPAC name of (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid (CID 135852760) is (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid?
The canonical SMILES for (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid is O=C(O)C[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid?
The InChIKey is GJQVMIMWOYKFHF-SVDZHZODSA-N. The full InChI is InChI=1S/C11H21O19P3/c12-4(13)1-3(11(17)18)2-27-33(25,26)30-10-6(15)8(28-31(19,20)21)5(14)9(7(10)16)29-32(22,23)24/h3,5-10,14-16H,1-2H2,(H,12,13)(H,17,18)(H,25,26)(H2,19,20,21)(H2,22,23,24)/t3-,5?,6+,7+,8-,9+,10?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid?
(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid has a molecular weight of 550.19 g/mol, XLogP of -3.28, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid is sourced from PubChem (CID 135852760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).