CID 59036288

C15H26BN4O8S — CID 59036288

IUPAC—
SMILES[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CO)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@H](C)C1O
InChIInChI=1S/C15H26BN4O8S/c1-5-10(22)15(25-7(3)17)24-6(2)12(5)27-14-9(19-20-18)11(23)13(28-29-16)8(4-21)26-14/h5-6,8-17,21-23H,4H2,1-3H3/b17-7+/t5-,6?,8?,9?,10?,11-,12-,13+,14+,15+/m1/s1/i16T
InChIKeySJGAQJDOXWHZTL-RLPXVNCASA-N
MW435.28 g/mol
LogP-0.27
Rot. Bonds8

About CID 59036288

CID 59036288 (PubChem CID 59036288) has the molecular formula C15H26BN4O8S and a molecular weight of 435.28 g/mol.

Molecular Properties

Compound NameCID 59036288
PubChem CID59036288
Molecular FormulaC15H26BN4O8S
Molecular Weight435.28 g/mol
Exact Mass435.16
IUPAC Name—
SMILES[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CO)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@H](C)C1O
InChIInChI=1S/C15H26BN4O8S/c1-5-10(22)15(25-7(3)17)24-6(2)12(5)27-14-9(19-20-18)11(23)13(28-29-16)8(4-21)26-14/h5-6,8-17,21-23H,4H2,1-3H3/b17-7+/t5-,6?,8?,9?,10?,11-,12-,13+,14+,15+/m1/s1/i16T
InChIKeySJGAQJDOXWHZTL-RLPXVNCASA-N
XLogP-0.27
TPSA179.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 59036293
CID 59036293
actinium;(3R,4R,6S)-5-azido-3-[(2S,4R,5R)-5-[(2S,4S,5R)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 59036297
(2S,3R,5R)-2-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 167566265
[(2S,3S,5R)-2-[(3R,5S,6S)-5-acetyloxy-6-ethanimidoyloxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90723774
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(3R,4R)-3-[(2S,4S,5R)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-2,4,5,6-tetramethyloxane
CID 59979643
[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 146034396
(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 126675808
[(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate
CID 59117997
(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
CID 90377211
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
CID 118462378
2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170170074

Frequently Asked Questions

What is the IUPAC name of CID 59036288?
The IUPAC name of CID 59036288 (CID 59036288) is not available.
What is the SMILES notation for CID 59036288?
The canonical SMILES for CID 59036288 is [H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(CO)[C@H](OS[B][3H])[C@H](O)C2N=[N+]=[N-])[C@H](C)C1O.
What is the InChIKey of CID 59036288?
The InChIKey is SJGAQJDOXWHZTL-RLPXVNCASA-N. The full InChI is InChI=1S/C15H26BN4O8S/c1-5-10(22)15(25-7(3)17)24-6(2)12(5)27-14-9(19-20-18)11(23)13(28-29-16)8(4-21)26-14/h5-6,8-17,21-23H,4H2,1-3H3/b17-7+/t5-,6?,8?,9?,10?,11-,12-,13+,14+,15+/m1/s1/i16T.
What are the key properties of CID 59036288?
CID 59036288 has a molecular weight of 435.28 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59036288 is sourced from PubChem (CID 59036288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).