(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C10H21NO5 — CID 141184455

IUPAC(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNC(O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H21NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-15H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1
InChIKeyMHWLCNIMMPGNFP-NTUKYRGVSA-N
MW235.28 g/mol
LogP-1.82
Rot. Bonds6

About (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 141184455) has the molecular formula C10H21NO5 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID141184455
Molecular FormulaC10H21NO5
Molecular Weight235.28 g/mol
Exact Mass235.14
IUPAC Name(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCNC(O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H21NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-15H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1
InChIKeyMHWLCNIMMPGNFP-NTUKYRGVSA-N
XLogP-1.82
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70387872
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
CID 175798988
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
CID 177166851
N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
CID 170325638
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 44538844
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 141184455) is (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCNC(O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MHWLCNIMMPGNFP-NTUKYRGVSA-N. The full InChI is InChI=1S/C10H21NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-15H,2-5H2,1H3/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 235.28 g/mol, XLogP of -1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[butylamino(hydroxy)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 141184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).