[(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate

C7H8O26P7-13 — CID 102201018

About [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate

[(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate (PubChem CID 102201018) has the molecular formula C7H8O26P7-13 and a molecular weight of 724.93 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate
• PubChem CID: 102201018
• Molecular Formula: C7H8O26P7-13
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.75
• IUPAC Name: [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate
• SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])C[P+]([O-])([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
• InChI: InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-13/t2?,3-,4+,5+,6-,7?
• InChIKey: IZNCMXVIYGYGJI-MVWKSXLKSA-A
• XLogP: -12.19
• TPSA: 480.64 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	-12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate?

The IUPAC name of [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate (CID 102201018) is [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate.

What is the SMILES notation for [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate?

The canonical SMILES for [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate is O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])C[P+]([O-])([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].

What is the InChIKey of [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate?

The InChIKey is IZNCMXVIYGYGJI-MVWKSXLKSA-A. The full InChI is InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-13/t2?,3-,4+,5+,6-,7?.

What are the key properties of [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate?

[(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate has a molecular weight of 724.93 g/mol, XLogP of -12.19, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxy-(phosphonatomethyl)phosphinate is sourced from PubChem (CID 102201018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).