[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid

C8H18O21P6 — CID 25144826

IUPAC[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid
SMILESCOP(=O)(O)OC1C(CP(=O)(O)O)C2OP(=O)(O)OP(=O)(O)OC2C2OP(=O)(O)OP(=O)(O)OC12
InChIInChI=1S/C8H18O21P6/c1-22-31(12,13)23-4-3(2-30(9,10)11)5-7(26-33(16,17)28-32(14,15)24-5)8-6(4)25-34(18,19)29-35(20,21)27-8/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,9,10,11)
InChIKeyQTNKWUPSPYBQFD-UHFFFAOYSA-N
MW636.06 g/mol
LogP-0.07
Rot. Bonds5

About [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid

[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid (PubChem CID 25144826) has the molecular formula C8H18O21P6 and a molecular weight of 636.06 g/mol. Its IUPAC name is [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid
PubChem CID25144826
Molecular FormulaC8H18O21P6
Molecular Weight636.06 g/mol
Exact Mass635.88
IUPAC Name[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid
SMILESCOP(=O)(O)OC1C(CP(=O)(O)O)C2OP(=O)(O)OP(=O)(O)OC2C2OP(=O)(O)OP(=O)(O)OC12
InChIInChI=1S/C8H18O21P6/c1-22-31(12,13)23-4-3(2-30(9,10)11)5-7(26-33(16,17)28-32(14,15)24-5)8-6(4)25-34(18,19)29-35(20,21)27-8/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,9,10,11)
InChIKeyQTNKWUPSPYBQFD-UHFFFAOYSA-N
XLogP-0.07
TPSA317.87 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 5-0.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid?
The IUPAC name of [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid (CID 25144826) is [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid.
What is the SMILES notation for [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid?
The canonical SMILES for [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid is COP(=O)(O)OC1C(CP(=O)(O)O)C2OP(=O)(O)OP(=O)(O)OC2C2OP(=O)(O)OP(=O)(O)OC12.
What is the InChIKey of [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid?
The InChIKey is QTNKWUPSPYBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O21P6/c1-22-31(12,13)23-4-3(2-30(9,10)11)5-7(26-33(16,17)28-32(14,15)24-5)8-6(4)25-34(18,19)29-35(20,21)27-8/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,9,10,11).
What are the key properties of [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid?
[4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid has a molecular weight of 636.06 g/mol, XLogP of -0.07, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6,13,15-tetrahydroxy-10-[hydroxy(methoxy)phosphoryl]oxy-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl]methylphosphonic acid is sourced from PubChem (CID 25144826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).