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

C10H22O29P6 — CID 173361828

IUPAC2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid
SMILESO=C(O)C(O)C(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/C10H22O29P6/c11-1(9(12)13)2(10(14)15)38-45(31,32)39-8-6(36-43(25,26)27)4(34-41(19,20)21)3(33-40(16,17)18)5(35-42(22,23)24)7(8)37-44(28,29)30/h1-8,11H,(H,12,13)(H,14,15)(H,31,32)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1?,2?,3?,4-,5+,6-,7-,8?/m0/s1
InChIKeyIQQQQQPMOZANLB-XYVMXQAJSA-N
MW792.10 g/mol
LogP-4.21
Rot. Bonds17

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

2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid (PubChem CID 173361828) has the molecular formula C10H22O29P6 and a molecular weight of 792.10 g/mol. Its IUPAC name is 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid
PubChem CID173361828
Molecular FormulaC10H22O29P6
Molecular Weight792.10 g/mol
Exact Mass791.87
IUPAC Name2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid
SMILESO=C(O)C(O)C(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/C10H22O29P6/c11-1(9(12)13)2(10(14)15)38-45(31,32)39-8-6(36-43(25,26)27)4(34-41(19,20)21)3(33-40(16,17)18)5(35-42(22,23)24)7(8)37-44(28,29)30/h1-8,11H,(H,12,13)(H,14,15)(H,31,32)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1?,2?,3?,4-,5+,6-,7-,8?/m0/s1
InChIKeyIQQQQQPMOZANLB-XYVMXQAJSA-N
XLogP-4.21
TPSA484.39 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 5-4.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid?
The IUPAC name of 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid (CID 173361828) is 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid?
The canonical SMILES for 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid is O=C(O)C(O)C(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-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid?
The InChIKey is IQQQQQPMOZANLB-XYVMXQAJSA-N. The full InChI is InChI=1S/C10H22O29P6/c11-1(9(12)13)2(10(14)15)38-45(31,32)39-8-6(36-43(25,26)27)4(34-41(19,20)21)3(33-40(16,17)18)5(35-42(22,23)24)7(8)37-44(28,29)30/h1-8,11H,(H,12,13)(H,14,15)(H,31,32)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1?,2?,3?,4-,5+,6-,7-,8?/m0/s1.
What are the key properties of 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid?
2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid has a molecular weight of 792.10 g/mol, XLogP of -4.21, 17 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxybutanedioic acid is sourced from PubChem (CID 173361828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).