[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H24NO14P3 — CID 58446430

IUPAC[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1ccc(N(C)C[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H24NO14P3/c1-15(9-3-5-10(25-2)6-4-9)7-11-13(16)14(17)12(27-11)8-26-31(21,22)29-32(23,24)28-30(18,19)20/h3-6,11-14,16-17H,7-8H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyMISQLECFSMNZCT-RFQIPJPRSA-N
MW523.26 g/mol
LogP-0.04
Rot. Bonds11

About [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 58446430) has the molecular formula C14H24NO14P3 and a molecular weight of 523.26 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID58446430
Molecular FormulaC14H24NO14P3
Molecular Weight523.26 g/mol
Exact Mass523.04
IUPAC Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1ccc(N(C)C[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H24NO14P3/c1-15(9-3-5-10(25-2)6-4-9)7-11-13(16)14(17)12(27-11)8-26-31(21,22)29-32(23,24)28-30(18,19)20/h3-6,11-14,16-17H,7-8H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyMISQLECFSMNZCT-RFQIPJPRSA-N
XLogP-0.04
TPSA221.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 58446430) is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1ccc(N(C)C[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is MISQLECFSMNZCT-RFQIPJPRSA-N. The full InChI is InChI=1S/C14H24NO14P3/c1-15(9-3-5-10(25-2)6-4-9)7-11-13(16)14(17)12(27-11)8-26-31(21,22)29-32(23,24)28-30(18,19)20/h3-6,11-14,16-17H,7-8H2,1-2H3,(H,21,22)(H,23,24)(H2,18,19,20)/t11-,12+,13-,14+/m0/s1.
What are the key properties of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.26 g/mol, XLogP of -0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 58446430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).