5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol

C17H34N4O11 — CID 3040441

IUPAC5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol
SMILESNCC1OC(OC2C(N)C(O)C(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
InChIInChI=1S/C17H34N4O11/c18-1-3-8(23)11(26)7(21)16(29-3)31-14-6(20)10(25)5(19)12(27)15(14)32-17-13(28)9(24)4(2-22)30-17/h3-17,22-28H,1-2,18-21H2
InChIKeyNDLZPRXRTAGLSJ-UHFFFAOYSA-N
MW470.48 g/mol
LogP-7.68
Rot. Bonds6

About 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol

5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 3040441) has the molecular formula C17H34N4O11 and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID3040441
Molecular FormulaC17H34N4O11
Molecular Weight470.48 g/mol
Exact Mass470.22
IUPAC Name5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol
SMILESNCC1OC(OC2C(N)C(O)C(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
InChIInChI=1S/C17H34N4O11/c18-1-3-8(23)11(26)7(21)16(29-3)31-14-6(20)10(25)5(19)12(27)15(14)32-17-13(28)9(24)4(2-22)30-17/h3-17,22-28H,1-2,18-21H2
InChIKeyNDLZPRXRTAGLSJ-UHFFFAOYSA-N
XLogP-7.68
TPSA282.61 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.48
LogP ≤ 5-7.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 163097715
(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
(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methoxyoxan-4-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 11656005
(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
4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 58133579
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 42630793
(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
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 71017291
(1R,2R,3S,4S,5S,6R)-5-amino-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
CID 101491035
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
5-amino-6-[5-amino-6-[5-amino-6-[6-[6-[6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-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 155886453
(2S,3R,4S,5R,6S)-5-amino-6-[(2S,3R,4R,5R)-5-[(1R,2S,3S,5R,6S)-3-amino-2-[(2R,3S,4R,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 163020439

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol?
The IUPAC name of 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol (CID 3040441) is 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol.
What is the SMILES notation for 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol?
The canonical SMILES for 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol is NCC1OC(OC2C(N)C(O)C(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.
What is the InChIKey of 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is NDLZPRXRTAGLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O11/c18-1-3-8(23)11(26)7(21)16(29-3)31-14-6(20)10(25)5(19)12(27)15(14)32-17-13(28)9(24)4(2-22)30-17/h3-17,22-28H,1-2,18-21H2.
What are the key properties of 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol?
5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 470.48 g/mol, XLogP of -7.68, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 3040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).