[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H18NO13P3 — CID 164938518

IUPAC[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(C#N)ccc1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C13H18NO13P3/c1-23-11-4-8(6-14)2-3-9(11)12-5-10(15)13(25-12)7-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-4,10,12-13,15H,5,7H2,1H3,(H,19,20)(H,21,22)(H2,16,17,18)/t10-,12-,13-/m1/s1
InChIKeyLMCXNCRDJSWOCK-RAIGVLPGSA-N
MW489.20 g/mol
LogP1.10
Rot. Bonds9

About [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 164938518) has the molecular formula C13H18NO13P3 and a molecular weight of 489.20 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID164938518
Molecular FormulaC13H18NO13P3
Molecular Weight489.20 g/mol
Exact Mass489.00
IUPAC Name[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(C#N)ccc1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C13H18NO13P3/c1-23-11-4-8(6-14)2-3-9(11)12-5-10(15)13(25-12)7-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-4,10,12-13,15H,5,7H2,1H3,(H,19,20)(H,21,22)(H2,16,17,18)/t10-,12-,13-/m1/s1
InChIKeyLMCXNCRDJSWOCK-RAIGVLPGSA-N
XLogP1.10
TPSA222.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.20
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 164938518) is [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1cc(C#N)ccc1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is LMCXNCRDJSWOCK-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H18NO13P3/c1-23-11-4-8(6-14)2-3-9(11)12-5-10(15)13(25-12)7-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-4,10,12-13,15H,5,7H2,1H3,(H,19,20)(H,21,22)(H2,16,17,18)/t10-,12-,13-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 489.20 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(4-cyano-2-methoxyphenyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 164938518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).