CID 146027478

C32H36B2O11P2 — CID 146027478

IUPAC—
SMILES[B][C@H]1C[C@@H](O[P+](=O)[O-])[C@@H](COP(=C)(O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C32H36B2O11P2/c1-38-24-13-9-22(10-14-24)32(21-7-5-4-6-8-21,23-11-15-25(39-2)16-12-23)40-19-28-27(18-31(34)42-28)45-47(3,37)41-20-29-26(44-46(35)36)17-30(33)43-29/h4-16,26-31,37H,3,17-20H2,1-2H3/t26-,27-,28-,29-,30-,31-,47?/m1/s1
InChIKeyXTHBFHZEFAYRFN-GOGIVBRNSA-N
MW680.20 g/mol
LogP3.57
Rot. Bonds15

About CID 146027478

CID 146027478 (PubChem CID 146027478) has the molecular formula C32H36B2O11P2 and a molecular weight of 680.20 g/mol.

Molecular Properties

Compound NameCID 146027478
PubChem CID146027478
Molecular FormulaC32H36B2O11P2
Molecular Weight680.20 g/mol
Exact Mass680.19
IUPAC Name—
SMILES[B][C@H]1C[C@@H](O[P+](=O)[O-])[C@@H](COP(=C)(O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C32H36B2O11P2/c1-38-24-13-9-22(10-14-24)32(21-7-5-4-6-8-21,23-11-15-25(39-2)16-12-23)40-19-28-27(18-31(34)42-28)45-47(3,37)41-20-29-26(44-46(35)36)17-30(33)43-29/h4-16,26-31,37H,3,17-20H2,1-2H3/t26-,27-,28-,29-,30-,31-,47?/m1/s1
InChIKeyXTHBFHZEFAYRFN-GOGIVBRNSA-N
XLogP3.57
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 89240141
CID 89240141
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(thiophene-2-carbonylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxido-oxophosphanium;triethylazanium
CID 11007312
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(oxo)phosphaniumyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]pent-4-enimidate
CID 102068603
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 12071204
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
CID 14778879
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 10675913
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116

Frequently Asked Questions

What is the IUPAC name of CID 146027478?
The IUPAC name of CID 146027478 (CID 146027478) is not available.
What is the SMILES notation for CID 146027478?
The canonical SMILES for CID 146027478 is [B][C@H]1C[C@@H](O[P+](=O)[O-])[C@@H](COP(=C)(O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.
What is the InChIKey of CID 146027478?
The InChIKey is XTHBFHZEFAYRFN-GOGIVBRNSA-N. The full InChI is InChI=1S/C32H36B2O11P2/c1-38-24-13-9-22(10-14-24)32(21-7-5-4-6-8-21,23-11-15-25(39-2)16-12-23)40-19-28-27(18-31(34)42-28)45-47(3,37)41-20-29-26(44-46(35)36)17-30(33)43-29/h4-16,26-31,37H,3,17-20H2,1-2H3/t26-,27-,28-,29-,30-,31-,47?/m1/s1.
What are the key properties of CID 146027478?
CID 146027478 has a molecular weight of 680.20 g/mol, XLogP of 3.57, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146027478 is sourced from PubChem (CID 146027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).