2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid

C12H24O30P6 — CID 18606778

IUPAC2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H24O30P6/c13-3(14)1-12(11(17)18,2-4(15)16)42-48(34,35)41-10-8(39-46(28,29)30)6(37-44(22,23)24)5(36-43(19,20)21)7(38-45(25,26)27)9(10)40-47(31,32)33/h5-10H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,34,35)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5?,6-,7+,8-,9-,10?/m0/s1
InChIKeyNVGFPGXSLHZKGT-AISXSQHDSA-N
MW834.14 g/mol
LogP-3.34
Rot. Bonds19

About 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid

2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 18606778) has the molecular formula C12H24O30P6 and a molecular weight of 834.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID18606778
Molecular FormulaC12H24O30P6
Molecular Weight834.14 g/mol
Exact Mass833.88
IUPAC Name2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H24O30P6/c13-3(14)1-12(11(17)18,2-4(15)16)42-48(34,35)41-10-8(39-46(28,29)30)6(37-44(22,23)24)5(36-43(19,20)21)7(38-45(25,26)27)9(10)40-47(31,32)33/h5-10H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,34,35)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5?,6-,7+,8-,9-,10?/m0/s1
InChIKeyNVGFPGXSLHZKGT-AISXSQHDSA-N
XLogP-3.34
TPSA501.46 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.14
LogP ≤ 5-3.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid (CID 18606778) is 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OP(=O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NVGFPGXSLHZKGT-AISXSQHDSA-N. The full InChI is InChI=1S/C12H24O30P6/c13-3(14)1-12(11(17)18,2-4(15)16)42-48(34,35)41-10-8(39-46(28,29)30)6(37-44(22,23)24)5(36-43(19,20)21)7(38-45(25,26)27)9(10)40-47(31,32)33/h5-10H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,34,35)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5?,6-,7+,8-,9-,10?/m0/s1.
What are the key properties of 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 834.14 g/mol, XLogP of -3.34, 19 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18606778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).