CID 59137917

C14H20BO15P3 — CID 59137917

IUPAC—
SMILES[B]C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC(=O)COc2ccccc2)C1OC
InChIInChI=1S/C14H20BO15P3/c1-24-13-12(28-11(16)8-25-9-5-3-2-4-6-9)10(27-14(13)15)7-26-32(20,21)30-33(22,23)29-31(17,18)19/h2-6,10,12-14H,7-8H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)
InChIKeyVDRABWJZFORUOG-UHFFFAOYSA-N
MW532.03 g/mol
LogP0.23
Rot. Bonds12

About CID 59137917

CID 59137917 (PubChem CID 59137917) has the molecular formula C14H20BO15P3 and a molecular weight of 532.03 g/mol.

Molecular Properties

Compound NameCID 59137917
PubChem CID59137917
Molecular FormulaC14H20BO15P3
Molecular Weight532.03 g/mol
Exact Mass532.01
IUPAC Name—
SMILES[B]C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC(=O)COc2ccccc2)C1OC
InChIInChI=1S/C14H20BO15P3/c1-24-13-12(28-11(16)8-25-9-5-3-2-4-6-9)10(27-14(13)15)7-26-32(20,21)30-33(22,23)29-31(17,18)19/h2-6,10,12-14H,7-8H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)
InChIKeyVDRABWJZFORUOG-UHFFFAOYSA-N
XLogP0.23
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 161379011
CID 161379011
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CID 164706434
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CID 147341265
dimethoxyphosphoryl 2-phenoxyacetate
CID 151330688
[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543180
[[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543177
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 59084172
CID 59084172
[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174000331
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 159938600
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 24955113

Frequently Asked Questions

What is the IUPAC name of CID 59137917?
The IUPAC name of CID 59137917 (CID 59137917) is not available.
What is the SMILES notation for CID 59137917?
The canonical SMILES for CID 59137917 is [B]C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC(=O)COc2ccccc2)C1OC.
What is the InChIKey of CID 59137917?
The InChIKey is VDRABWJZFORUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BO15P3/c1-24-13-12(28-11(16)8-25-9-5-3-2-4-6-9)10(27-14(13)15)7-26-32(20,21)30-33(22,23)29-31(17,18)19/h2-6,10,12-14H,7-8H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19).
What are the key properties of CID 59137917?
CID 59137917 has a molecular weight of 532.03 g/mol, XLogP of 0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59137917 is sourced from PubChem (CID 59137917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).