[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19O14P3S — CID 155652811

IUPAC[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc2sccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
InChIInChI=1S/C14H19O14P3S/c1-24-9-5-11-7(2-3-32-11)4-8(9)14-13(16)12(15)10(26-14)6-25-30(20,21)28-31(22,23)27-29(17,18)19/h2-5,10,12-16H,6H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t10-,12+,13?,14+/m1/s1
InChIKeyJYDASIDKIRFIGQ-AHLYJBGZSA-N
MW536.28 g/mol
LogP1.41
Rot. Bonds9

About [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155652811) has the molecular formula C14H19O14P3S and a molecular weight of 536.28 g/mol. Its IUPAC name is [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155652811
Molecular FormulaC14H19O14P3S
Molecular Weight536.28 g/mol
Exact Mass535.97
IUPAC Name[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc2sccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
InChIInChI=1S/C14H19O14P3S/c1-24-9-5-11-7(2-3-32-11)4-8(9)14-13(16)12(15)10(26-14)6-25-30(20,21)28-31(22,23)27-29(17,18)19/h2-5,10,12-16H,6H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t10-,12+,13?,14+/m1/s1
InChIKeyJYDASIDKIRFIGQ-AHLYJBGZSA-N
XLogP1.41
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.28
LogP ≤ 51.41
H-Bond Donors ≤ 56
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 [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155652811) is [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1cc2sccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.
What is the InChIKey of [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JYDASIDKIRFIGQ-AHLYJBGZSA-N. The full InChI is InChI=1S/C14H19O14P3S/c1-24-9-5-11-7(2-3-32-11)4-8(9)14-13(16)12(15)10(26-14)6-25-30(20,21)28-31(22,23)27-29(17,18)19/h2-5,10,12-16H,6H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t10-,12+,13?,14+/m1/s1.
What are the key properties of [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.28 g/mol, XLogP of 1.41, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5S)-3,4-dihydroxy-5-(6-methoxy-1-benzothiophen-5-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155652811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).