2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol

C17H34N4O8 — CID 162850276

IUPAC2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC1CCC(N)C(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)O1
InChIInChI=1S/C17H34N4O8/c18-4-6-1-2-7(19)16(26-6)28-14-9(21)3-8(20)11(23)15(14)29-17-13(25)12(24)10(5-22)27-17/h6-17,22-25H,1-5,18-21H2
InChIKeyWYIKPUVDRIOSGG-UHFFFAOYSA-N
MW422.48 g/mol
LogP-4.59
Rot. Bonds6

About 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol

2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162850276) has the molecular formula C17H34N4O8 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID162850276
Molecular FormulaC17H34N4O8
Molecular Weight422.48 g/mol
Exact Mass422.24
IUPAC Name2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC1CCC(N)C(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)O1
InChIInChI=1S/C17H34N4O8/c18-4-6-1-2-7(19)16(26-6)28-14-9(21)3-8(20)11(23)15(14)29-17-13(25)12(24)10(5-22)27-17/h6-17,22-25H,1-5,18-21H2
InChIKeyWYIKPUVDRIOSGG-UHFFFAOYSA-N
XLogP-4.59
TPSA221.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.48
LogP ≤ 5-4.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3R,4S,5R,6S)-2-amino-5-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164843924
(2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol
CID 175825400
2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol
CID 76806512
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 142450601
(3S,5S,6S)-5-amino-6-[(1R,3R)-4,6-diamino-2-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118563853
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]acetamide
CID 70670073
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 158471312
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415
(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 168793358
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (CID 162850276) is 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is NCC1CCC(N)C(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)O1.
What is the InChIKey of 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WYIKPUVDRIOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O8/c18-4-6-1-2-7(19)16(26-6)28-14-9(21)3-8(20)11(23)15(14)29-17-13(25)12(24)10(5-22)27-17/h6-17,22-25H,1-5,18-21H2.
What are the key properties of 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 422.48 g/mol, XLogP of -4.59, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).