CID 59084172

C6H15BO12P3 — CID 59084172

IUPAC—
SMILES[2H]C[B][C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C6H15BO12P3/c1-7-6-2-4(8)5(17-6)3-16-21(12,13)19-22(14,15)18-20(9,10)11/h4-6,8H,2-3H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5-,6-/m1/s1/i1D
InChIKeyABFJLIPNCZVENE-OYWVDAAISA-N
MW383.91 g/mol
LogP-0.44
Rot. Bonds9

About CID 59084172

CID 59084172 (PubChem CID 59084172) has the molecular formula C6H15BO12P3 and a molecular weight of 383.91 g/mol.

Molecular Properties

Compound NameCID 59084172
PubChem CID59084172
Molecular FormulaC6H15BO12P3
Molecular Weight383.91 g/mol
Exact Mass383.99
IUPAC Name—
SMILES[2H]C[B][C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C6H15BO12P3/c1-7-6-2-4(8)5(17-6)3-16-21(12,13)19-22(14,15)18-20(9,10)11/h4-6,8H,2-3H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5-,6-/m1/s1/i1D
InChIKeyABFJLIPNCZVENE-OYWVDAAISA-N
XLogP-0.44
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 147341265
CID 147341265
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90230879
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742

Frequently Asked Questions

What is the IUPAC name of CID 59084172?
The IUPAC name of CID 59084172 (CID 59084172) is not available.
What is the SMILES notation for CID 59084172?
The canonical SMILES for CID 59084172 is [2H]C[B][C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 59084172?
The InChIKey is ABFJLIPNCZVENE-OYWVDAAISA-N. The full InChI is InChI=1S/C6H15BO12P3/c1-7-6-2-4(8)5(17-6)3-16-21(12,13)19-22(14,15)18-20(9,10)11/h4-6,8H,2-3H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t4-,5-,6-/m1/s1/i1D.
What are the key properties of CID 59084172?
CID 59084172 has a molecular weight of 383.91 g/mol, XLogP of -0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59084172 is sourced from PubChem (CID 59084172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).