(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C19H36N2O9 — CID 143974215

IUPAC(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC1CC(NCC(O)CO)CC(OC2C[C@H](O[C@@H]3CC(O)[C@H](O)CO3)C(CO)O2)C1
InChIInChI=1S/C19H36N2O9/c20-10-1-11(21-6-12(24)7-22)3-13(2-10)28-19-5-16(17(8-23)30-19)29-18-4-14(25)15(26)9-27-18/h10-19,21-26H,1-9,20H2/t10?,11?,12?,13?,14?,15-,16+,17?,18-,19?/m1/s1
InChIKeyPNIGKVHJTRAZBY-ZYAJULJVSA-N
MW436.50 g/mol
LogP-2.85
Rot. Bonds9

About (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 143974215) has the molecular formula C19H36N2O9 and a molecular weight of 436.50 g/mol. Its IUPAC name is (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID143974215
Molecular FormulaC19H36N2O9
Molecular Weight436.50 g/mol
Exact Mass436.24
IUPAC Name(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC1CC(NCC(O)CO)CC(OC2C[C@H](O[C@@H]3CC(O)[C@H](O)CO3)C(CO)O2)C1
InChIInChI=1S/C19H36N2O9/c20-10-1-11(21-6-12(24)7-22)3-13(2-10)28-19-5-16(17(8-23)30-19)29-18-4-14(25)15(26)9-27-18/h10-19,21-26H,1-9,20H2/t10?,11?,12?,13?,14?,15-,16+,17?,18-,19?/m1/s1
InChIKeyPNIGKVHJTRAZBY-ZYAJULJVSA-N
XLogP-2.85
TPSA176.12 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.50
LogP ≤ 5-2.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Related Compounds

3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propane-1,2-diol
CID 143974156
1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
CID 143974267
3-[(3-aminocyclohexyl)amino]propane-1,2-diol
CID 79458034
3-[(3-hydroxycyclobutyl)amino]propane-1,2-diol
CID 77109946
(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide
CID 143957025
2-amino-N-[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123738746
(2S,5S)-6-(aminomethyl)oxane-2,4,5-triol;(2S,5S,6S)-6-(aminomethyl)oxane-2,4,5-triol;[5-(3,5-diaminocyclohexyl)oxyoxolan-2-yl]methanol
CID 143957004
(2S,5S)-2-[5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 142436964
(3S,6R)-6-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 71098378
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
3-[(4-hydroxyoxolan-3-yl)amino]propane-1,2-diol
CID 66178034

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 143974215) is (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC1CC(NCC(O)CO)CC(OC2C[C@H](O[C@@H]3CC(O)[C@H](O)CO3)C(CO)O2)C1.
What is the InChIKey of (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is PNIGKVHJTRAZBY-ZYAJULJVSA-N. The full InChI is InChI=1S/C19H36N2O9/c20-10-1-11(21-6-12(24)7-22)3-13(2-10)28-19-5-16(17(8-23)30-19)29-18-4-14(25)15(26)9-27-18/h10-19,21-26H,1-9,20H2/t10?,11?,12?,13?,14?,15-,16+,17?,18-,19?/m1/s1.
What are the key properties of (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 436.50 g/mol, XLogP of -2.85, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 143974215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).