(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C15H31N3O7 — CID 174000519

IUPAC(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCNC1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2N)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H31N3O7/c1-2-3-18-7-4-6(16)14(13(23)10(7)20)25-15-9(17)12(22)11(21)8(5-19)24-15/h6-15,18-23H,2-5,16-17H2,1H3/t6?,7?,8?,9-,10+,11+,12?,13+,14+,15+/m0/s1
InChIKeyZBKVUNOQJPVDQF-HNFGXADESA-N
MW365.43 g/mol
LogP-4.04
Rot. Bonds6

About (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 174000519) has the molecular formula C15H31N3O7 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID174000519
Molecular FormulaC15H31N3O7
Molecular Weight365.43 g/mol
Exact Mass365.22
IUPAC Name(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCNC1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2N)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H31N3O7/c1-2-3-18-7-4-6(16)14(13(23)10(7)20)25-15-9(17)12(22)11(21)8(5-19)24-15/h6-15,18-23H,2-5,16-17H2,1H3/t6?,7?,8?,9-,10+,11+,12?,13+,14+,15+/m0/s1
InChIKeyZBKVUNOQJPVDQF-HNFGXADESA-N
XLogP-4.04
TPSA183.68 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 5-4.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

5-amino-6-[6-amino-4-(ethylamino)-2,3-dihydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 70795905
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734
(2S,3R,4S,5S,6R)-5-amino-6-[(1S,2S,3R,4S,6R)-6-amino-2-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(methylamino)cyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 163056908
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 160821025
(2S)-4-amino-N-[(1R,2R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566206
(2R,6R)-5-amino-2-(aminomethyl)-6-[(4R,6S)-4,6-diamino-3-[(2S,4S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118518941
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91858083
(3S,4S,6S)-5-amino-6-[(3S,4S,6S)-5-amino-6-[(3S,4S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 121391399
(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3R,4S,5S,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102243342
(2S,3S,4R,5R,6S)-5-amino-6-[(2S,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 95048640
(3S,5S,6S)-5-amino-6-[(3S,6S)-5-amino-6-[(3S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 163940061

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 174000519) is (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is CCCNC1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2N)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is ZBKVUNOQJPVDQF-HNFGXADESA-N. The full InChI is InChI=1S/C15H31N3O7/c1-2-3-18-7-4-6(16)14(13(23)10(7)20)25-15-9(17)12(22)11(21)8(5-19)24-15/h6-15,18-23H,2-5,16-17H2,1H3/t6?,7?,8?,9-,10+,11+,12?,13+,14+,15+/m0/s1.
What are the key properties of (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 365.43 g/mol, XLogP of -4.04, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 174000519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).