[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid

C10H24O18P4 — CID 87980073

IUPAC[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid
SMILESCOC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)OCP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC
InChIInChI=1S/C10H24O18P4/c1-22-5-6(23-2)8(26-30(14,15)16)10(9(7(5)24-3)27-31(17,18)19)28-32(20,21)25-4-29(11,12)13/h5-10H,4H2,1-3H3,(H,20,21)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t5?,6-,7+,8-,9-,10?/m0/s1
InChIKeyDEZQKYSSHUSTMP-AISXSQHDSA-N
MW556.18 g/mol
LogP-1.36
Rot. Bonds12

About [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid

[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid (PubChem CID 87980073) has the molecular formula C10H24O18P4 and a molecular weight of 556.18 g/mol. Its IUPAC name is [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid
PubChem CID87980073
Molecular FormulaC10H24O18P4
Molecular Weight556.18 g/mol
Exact Mass555.99
IUPAC Name[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid
SMILESCOC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)OCP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC
InChIInChI=1S/C10H24O18P4/c1-22-5-6(23-2)8(26-30(14,15)16)10(9(7(5)24-3)27-31(17,18)19)28-32(20,21)25-4-29(11,12)13/h5-10H,4H2,1-3H3,(H,20,21)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t5?,6-,7+,8-,9-,10?/m0/s1
InChIKeyDEZQKYSSHUSTMP-AISXSQHDSA-N
XLogP-1.36
TPSA274.50 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid?
The IUPAC name of [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid (CID 87980073) is [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid.
What is the SMILES notation for [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid?
The canonical SMILES for [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid is COC1[C@@H](OC)[C@H](OP(=O)(O)O)C(OP(=O)(O)OCP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC.
What is the InChIKey of [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid?
The InChIKey is DEZQKYSSHUSTMP-AISXSQHDSA-N. The full InChI is InChI=1S/C10H24O18P4/c1-22-5-6(23-2)8(26-30(14,15)16)10(9(7(5)24-3)27-31(17,18)19)28-32(20,21)25-4-29(11,12)13/h5-10H,4H2,1-3H3,(H,20,21)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t5?,6-,7+,8-,9-,10?/m0/s1.
What are the key properties of [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid?
[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid has a molecular weight of 556.18 g/mol, XLogP of -1.36, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid is sourced from PubChem (CID 87980073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).