CID 20816832

C12H23BO18P4-2 — CID 20816832

IUPAC—
SMILES[B]C1OC(COP(=O)(O)OP(=O)([O-])CP(=O)([O-])OP(=O)(O)OCC2OC(C)C(O)C2O)C(O)C1O
InChIInChI=1S/C12H25BO18P4/c1-5-8(14)9(15)6(28-5)2-26-34(22,23)30-32(18,19)4-33(20,21)31-35(24,25)27-3-7-10(16)11(17)12(13)29-7/h5-12,14-17H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/p-2
InChIKeyQZFIQPPQZRZWTK-UHFFFAOYSA-L
MW590.01 g/mol
LogP-3.56
Rot. Bonds12

About CID 20816832

CID 20816832 (PubChem CID 20816832) has the molecular formula C12H23BO18P4-2 and a molecular weight of 590.01 g/mol.

Molecular Properties

Compound NameCID 20816832
PubChem CID20816832
Molecular FormulaC12H23BO18P4-2
Molecular Weight590.01 g/mol
Exact Mass589.99
IUPAC Name—
SMILES[B]C1OC(COP(=O)(O)OP(=O)([O-])CP(=O)([O-])OP(=O)(O)OCC2OC(C)C(O)C2O)C(O)C1O
InChIInChI=1S/C12H25BO18P4/c1-5-8(14)9(15)6(28-5)2-26-34(22,23)30-32(18,19)4-33(20,21)31-35(24,25)27-3-7-10(16)11(17)12(13)29-7/h5-12,14-17H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/p-2
InChIKeyQZFIQPPQZRZWTK-UHFFFAOYSA-L
XLogP-3.56
TPSA291.16 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.01
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
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CID 135028849
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
CID 163774685
CID 163774685
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
CID 159251594
CID 159251594
CID 59550504
CID 59550504
[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 118562740
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
CID 59974518
CID 59974518

Frequently Asked Questions

What is the IUPAC name of CID 20816832?
The IUPAC name of CID 20816832 (CID 20816832) is not available.
What is the SMILES notation for CID 20816832?
The canonical SMILES for CID 20816832 is [B]C1OC(COP(=O)(O)OP(=O)([O-])CP(=O)([O-])OP(=O)(O)OCC2OC(C)C(O)C2O)C(O)C1O.
What is the InChIKey of CID 20816832?
The InChIKey is QZFIQPPQZRZWTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H25BO18P4/c1-5-8(14)9(15)6(28-5)2-26-34(22,23)30-32(18,19)4-33(20,21)31-35(24,25)27-3-7-10(16)11(17)12(13)29-7/h5-12,14-17H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/p-2.
What are the key properties of CID 20816832?
CID 20816832 has a molecular weight of 590.01 g/mol, XLogP of -3.56, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20816832 is sourced from PubChem (CID 20816832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).