[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H17FNO12P3 — CID 72699252

IUPAC[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(F)ccc32)C[C@@H]1O
InChIInChI=1S/C13H17FNO12P3/c14-9-1-2-10-8(5-9)3-4-15(10)13-6-11(16)12(25-13)7-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-5,11-13,16H,6-7H2,(H,20,21)(H,22,23)(H2,17,18,19)/t11-,12+,13+/m0/s1
InChIKeyHOKREAXPXGANMQ-YNEHKIRRSA-N
MW491.19 g/mol
LogP1.77
Rot. Bonds8

About [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 72699252) has the molecular formula C13H17FNO12P3 and a molecular weight of 491.19 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID72699252
Molecular FormulaC13H17FNO12P3
Molecular Weight491.19 g/mol
Exact Mass490.99
IUPAC Name[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(F)ccc32)C[C@@H]1O
InChIInChI=1S/C13H17FNO12P3/c14-9-1-2-10-8(5-9)3-4-15(10)13-6-11(16)12(25-13)7-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-5,11-13,16H,6-7H2,(H,20,21)(H,22,23)(H2,17,18,19)/t11-,12+,13+/m0/s1
InChIKeyHOKREAXPXGANMQ-YNEHKIRRSA-N
XLogP1.77
TPSA194.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.19
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 72699252) is [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(F)ccc32)C[C@@H]1O.
What is the InChIKey of [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is HOKREAXPXGANMQ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H17FNO12P3/c14-9-1-2-10-8(5-9)3-4-15(10)13-6-11(16)12(25-13)7-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-5,11-13,16H,6-7H2,(H,20,21)(H,22,23)(H2,17,18,19)/t11-,12+,13+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 491.19 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 72699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).