(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol

C12H27N3O5 — CID 71160573

IUPAC(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol
SMILESCCC(N)[C@@H](O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1N)[C@@H](C)O
InChIInChI=1S/C12H27N3O5/c1-3-6(13)11(5(2)17)20-12-9(15)8(14)10(18)7(4-16)19-12/h5-12,16-18H,3-4,13-15H2,1-2H3/t5-,6?,7?,8-,9?,10-,11+,12-/m1/s1
InChIKeyYPWLWELVUDYNNT-DKVUDSKRSA-N
MW293.36 g/mol
LogP-2.78
Rot. Bonds6

About (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol

(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol (PubChem CID 71160573) has the molecular formula C12H27N3O5 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol
PubChem CID71160573
Molecular FormulaC12H27N3O5
Molecular Weight293.36 g/mol
Exact Mass293.20
IUPAC Name(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol
SMILESCCC(N)[C@@H](O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1N)[C@@H](C)O
InChIInChI=1S/C12H27N3O5/c1-3-6(13)11(5(2)17)20-12-9(15)8(14)10(18)7(4-16)19-12/h5-12,16-18H,3-4,13-15H2,1-2H3/t5-,6?,7?,8-,9?,10-,11+,12-/m1/s1
InChIKeyYPWLWELVUDYNNT-DKVUDSKRSA-N
XLogP-2.78
TPSA157.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.36
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2R,3R,4R,5S)-4-amino-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 57309160
2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
CID 176977365
(2R,3S,4R,5S)-5-amino-3-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol
CID 91852514
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
CID 5461032
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(3R,4S,5S,6R)-2-[1-(dimethylamino)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18605016
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
(2R,3R,4S,5R)-4-amino-5-ethyl-2-(hydroxymethyl)oxolan-3-ol
CID 129088072

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol (CID 71160573) is (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol is CCC(N)[C@@H](O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1N)[C@@H](C)O.
What is the InChIKey of (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is YPWLWELVUDYNNT-DKVUDSKRSA-N. The full InChI is InChI=1S/C12H27N3O5/c1-3-6(13)11(5(2)17)20-12-9(15)8(14)10(18)7(4-16)19-12/h5-12,16-18H,3-4,13-15H2,1-2H3/t5-,6?,7?,8-,9?,10-,11+,12-/m1/s1.
What are the key properties of (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol?
(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 293.36 g/mol, XLogP of -2.78, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 71160573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).