[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate

C6H13O23P6-3 — CID 58130190

IUPAC[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate
SMILESO=[P+](O)O[C@@H]1[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H16O23P6/c7-30(8)24-1-2(25-31(9,10)11)4(27-33(15,16)17)6(29-35(21,22)23)5(28-34(18,19)20)3(1)26-32(12,13)14/h1-6H,(H10-,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23)/p-3/t1-,2-,3+,4-,5-,6-/m0/s1
InChIKeyAUJUKRFCIPWZCF-PTQMNWPWSA-K
MW638.99 g/mol
LogP-5.10
Rot. Bonds12

About [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate

[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate (PubChem CID 58130190) has the molecular formula C6H13O23P6-3 and a molecular weight of 638.99 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate
PubChem CID58130190
Molecular FormulaC6H13O23P6-3
Molecular Weight638.99 g/mol
Exact Mass638.83
IUPAC Name[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate
SMILESO=[P+](O)O[C@@H]1[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H16O23P6/c7-30(8)24-1-2(25-31(9,10)11)4(27-33(15,16)17)6(29-35(21,22)23)5(28-34(18,19)20)3(1)26-32(12,13)14/h1-6H,(H10-,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23)/p-3/t1-,2-,3+,4-,5-,6-/m0/s1
InChIKeyAUJUKRFCIPWZCF-PTQMNWPWSA-K
XLogP-5.10
TPSA391.65 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 5-5.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate?
The IUPAC name of [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate (CID 58130190) is [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate.
What is the SMILES notation for [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate?
The canonical SMILES for [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate is O=[P+](O)O[C@@H]1[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate?
The InChIKey is AUJUKRFCIPWZCF-PTQMNWPWSA-K. The full InChI is InChI=1S/C6H16O23P6/c7-30(8)24-1-2(25-31(9,10)11)4(27-33(15,16)17)6(29-35(21,22)23)5(28-34(18,19)20)3(1)26-32(12,13)14/h1-6H,(H10-,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23)/p-3/t1-,2-,3+,4-,5-,6-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate?
[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate has a molecular weight of 638.99 g/mol, XLogP of -5.10, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate is sourced from PubChem (CID 58130190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).