CID 90176333

C6H13BNO5P — CID 90176333

IUPAC—
SMILES[B][C@@H]1N[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13BNO5P/c7-6-5(10)4(9)3(8-6)1-2-14(11,12)13/h3-6,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6-/m1/s1
InChIKeyFJEMXNPNZFYOJT-KVTDHHQDSA-N
MW220.96 g/mol
LogP-2.26
Rot. Bonds3

About CID 90176333

CID 90176333 (PubChem CID 90176333) has the molecular formula C6H13BNO5P and a molecular weight of 220.96 g/mol.

Molecular Properties

Compound NameCID 90176333
PubChem CID90176333
Molecular FormulaC6H13BNO5P
Molecular Weight220.96 g/mol
Exact Mass221.06
IUPAC Name—
SMILES[B][C@@H]1N[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13BNO5P/c7-6-5(10)4(9)3(8-6)1-2-14(11,12)13/h3-6,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6-/m1/s1
InChIKeyFJEMXNPNZFYOJT-KVTDHHQDSA-N
XLogP-2.26
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.96
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90176333 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((2R,3R,4S)-3,4-Dihydroxypyrrolidin-2-yl)methyl dihydrogen phosphate
CID 45093316
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
CID 11514357
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11522107
(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
(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11594118
CID 90176332
CID 90176332
CID 90176335
CID 90176335
CID 90176337
CID 90176337
CID 90176338
CID 90176338
CID 90176459
CID 90176459

Frequently Asked Questions

What is the IUPAC name of CID 90176333?
The IUPAC name of CID 90176333 (CID 90176333) is not available.
What is the SMILES notation for CID 90176333?
The canonical SMILES for CID 90176333 is [B][C@@H]1N[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176333?
The InChIKey is FJEMXNPNZFYOJT-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H13BNO5P/c7-6-5(10)4(9)3(8-6)1-2-14(11,12)13/h3-6,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 90176333?
CID 90176333 has a molecular weight of 220.96 g/mol, XLogP of -2.26, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176333 is sourced from PubChem (CID 90176333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).