(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol

C21H34N4O6 — CID 101138639

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCCCCn2ccnc2)[C@H]1OCCCCn1ccnc1
InChIInChI=1S/C21H34N4O6/c1-28-21-20(30-13-5-3-9-25-11-7-23-16-25)19(18(27)17(14-26)31-21)29-12-4-2-8-24-10-6-22-15-24/h6-7,10-11,15-21,26-27H,2-5,8-9,12-14H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyBWALRIMXIUYQRK-ADAARDCZSA-N
MW438.53 g/mol
LogP0.84
Rot. Bonds14

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol (PubChem CID 101138639) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
PubChem CID101138639
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCCCCn2ccnc2)[C@H]1OCCCCn1ccnc1
InChIInChI=1S/C21H34N4O6/c1-28-21-20(30-13-5-3-9-25-11-7-23-16-25)19(18(27)17(14-26)31-21)29-12-4-2-8-24-10-6-22-15-24/h6-7,10-11,15-21,26-27H,2-5,8-9,12-14H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyBWALRIMXIUYQRK-ADAARDCZSA-N
XLogP0.84
TPSA113.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23568297
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile
CID 44611139
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride
CID 11093597
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol (CID 101138639) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCCCCn2ccnc2)[C@H]1OCCCCn1ccnc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol?
The InChIKey is BWALRIMXIUYQRK-ADAARDCZSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-28-21-20(30-13-5-3-9-25-11-7-23-16-25)19(18(27)17(14-26)31-21)29-12-4-2-8-24-10-6-22-15-24/h6-7,10-11,15-21,26-27H,2-5,8-9,12-14H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol has a molecular weight of 438.53 g/mol, XLogP of 0.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol is sourced from PubChem (CID 101138639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).