CID 22091074

C10H18B2O19P4-2 — CID 22091074

IUPAC—
SMILES[B]C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OCC2OC([B])C(O)C2O)C(O)C1O
InChIInChI=1S/C10H20B2O19P4/c11-9-7(15)5(13)3(27-9)1-25-32(17,18)29-34(21,22)31-35(23,24)30-33(19,20)26-2-4-6(14)8(16)10(12)28-4/h3-10,13-16H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2
InChIKeyFOGWHXKSNKQHPM-UHFFFAOYSA-L
MW587.76 g/mol
LogP-4.56
Rot. Bonds12

About CID 22091074

CID 22091074 (PubChem CID 22091074) has the molecular formula C10H18B2O19P4-2 and a molecular weight of 587.76 g/mol.

Molecular Properties

Compound NameCID 22091074
PubChem CID22091074
Molecular FormulaC10H18B2O19P4-2
Molecular Weight587.76 g/mol
Exact Mass587.96
IUPAC Name—
SMILES[B]C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OCC2OC([B])C(O)C2O)C(O)C1O
InChIInChI=1S/C10H20B2O19P4/c11-9-7(15)5(13)3(27-9)1-25-32(17,18)29-34(21,22)31-35(23,24)30-33(19,20)26-2-4-6(14)8(16)10(12)28-4/h3-10,13-16H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2
InChIKeyFOGWHXKSNKQHPM-UHFFFAOYSA-L
XLogP-4.56
TPSA300.39 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 5-4.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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CID 135028849
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
CID 159251594
CID 159251594
[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate
CID 58220132
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
hydroxy [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171123123
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356

Frequently Asked Questions

What is the IUPAC name of CID 22091074?
The IUPAC name of CID 22091074 (CID 22091074) is not available.
What is the SMILES notation for CID 22091074?
The canonical SMILES for CID 22091074 is [B]C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OCC2OC([B])C(O)C2O)C(O)C1O.
What is the InChIKey of CID 22091074?
The InChIKey is FOGWHXKSNKQHPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20B2O19P4/c11-9-7(15)5(13)3(27-9)1-25-32(17,18)29-34(21,22)31-35(23,24)30-33(19,20)26-2-4-6(14)8(16)10(12)28-4/h3-10,13-16H,1-2H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2.
What are the key properties of CID 22091074?
CID 22091074 has a molecular weight of 587.76 g/mol, XLogP of -4.56, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22091074 is sourced from PubChem (CID 22091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).