CID 90176459

C6H15BNO11P3 — CID 90176459

IUPAC—
SMILES[B][C@@H]1N[C@H](CCP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15BNO11P3/c7-6-5(10)4(9)3(8-6)1-2-20(11,12)18-22(16,17)19-21(13,14)15/h3-6,8-10H,1-2H2,(H,11,12)(H,16,17)(H2,13,14,15)/t3-,4-,5-,6-/m1/s1
InChIKeyQCPGXYGRJJHZLH-KVTDHHQDSA-N
MW380.92 g/mol
LogP-2.02
Rot. Bonds7

About CID 90176459

CID 90176459 (PubChem CID 90176459) has the molecular formula C6H15BNO11P3 and a molecular weight of 380.92 g/mol.

Molecular Properties

Compound NameCID 90176459
PubChem CID90176459
Molecular FormulaC6H15BNO11P3
Molecular Weight380.92 g/mol
Exact Mass381.00
IUPAC Name—
SMILES[B][C@@H]1N[C@H](CCP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15BNO11P3/c7-6-5(10)4(9)3(8-6)1-2-20(11,12)18-22(16,17)19-21(13,14)15/h3-6,8-10H,1-2H2,(H,11,12)(H,16,17)(H2,13,14,15)/t3-,4-,5-,6-/m1/s1
InChIKeyQCPGXYGRJJHZLH-KVTDHHQDSA-N
XLogP-2.02
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
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,3S,4R,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
CID 131953448
[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
CID 131953449
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11544233
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11558541
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol
CID 11558542
[Hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid
CID 59034142
Sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate
CID 59119605
[hydroxy-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-phosphonomethyl]phosphonic acid
CID 60209711
CID 90176332
CID 90176332
CID 90176333
CID 90176333
CID 90176335
CID 90176335
CID 90176337
CID 90176337

Frequently Asked Questions

What is the IUPAC name of CID 90176459?
The IUPAC name of CID 90176459 (CID 90176459) is not available.
What is the SMILES notation for CID 90176459?
The canonical SMILES for CID 90176459 is [B][C@@H]1N[C@H](CCP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176459?
The InChIKey is QCPGXYGRJJHZLH-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H15BNO11P3/c7-6-5(10)4(9)3(8-6)1-2-20(11,12)18-22(16,17)19-21(13,14)15/h3-6,8-10H,1-2H2,(H,11,12)(H,16,17)(H2,13,14,15)/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 90176459?
CID 90176459 has a molecular weight of 380.92 g/mol, XLogP of -2.02, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176459 is sourced from PubChem (CID 90176459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).