CID 59628390

C20H40BN2O5PSi — CID 59628390

IUPAC—
SMILES[B][C@@H]1O[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@H](OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40BN2O5PSi/c1-14(2)23(15(3)4)29(25-13-12-22-8)27-19-17(24-9)16(18(21)26-19)28-30(10,11)20(5,6)7/h14-19H,12-13H2,1-7,9-11H3/t16?,17-,18-,19-,29?/m1/s1
InChIKeyRSOZVYUBHNQHAB-FTPBMZABSA-N
MW458.42 g/mol
LogP4.54
Rot. Bonds11

About CID 59628390

CID 59628390 (PubChem CID 59628390) has the molecular formula C20H40BN2O5PSi and a molecular weight of 458.42 g/mol.

Molecular Properties

Compound NameCID 59628390
PubChem CID59628390
Molecular FormulaC20H40BN2O5PSi
Molecular Weight458.42 g/mol
Exact Mass458.25
IUPAC Name—
SMILES[B][C@@H]1O[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@H](OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40BN2O5PSi/c1-14(2)23(15(3)4)29(25-13-12-22-8)27-19-17(24-9)16(18(21)26-19)28-30(10,11)20(5,6)7/h14-19H,12-13H2,1-7,9-11H3/t16?,17-,18-,19-,29?/m1/s1
InChIKeyRSOZVYUBHNQHAB-FTPBMZABSA-N
XLogP4.54
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 59628392
CID 59628392
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 159814600
N-[ethoxy-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 102094013
CID 160623720
CID 160623720
CID 87153387
CID 87153387
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
CID 59593926
CID 162112123
CID 162112123

Frequently Asked Questions

What is the IUPAC name of CID 59628390?
The IUPAC name of CID 59628390 (CID 59628390) is not available.
What is the SMILES notation for CID 59628390?
The canonical SMILES for CID 59628390 is [B][C@@H]1O[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@H](OC)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 59628390?
The InChIKey is RSOZVYUBHNQHAB-FTPBMZABSA-N. The full InChI is InChI=1S/C20H40BN2O5PSi/c1-14(2)23(15(3)4)29(25-13-12-22-8)27-19-17(24-9)16(18(21)26-19)28-30(10,11)20(5,6)7/h14-19H,12-13H2,1-7,9-11H3/t16?,17-,18-,19-,29?/m1/s1.
What are the key properties of CID 59628390?
CID 59628390 has a molecular weight of 458.42 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59628390 is sourced from PubChem (CID 59628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).