5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol

C25H50N6O13 — CID 16760579

IUPAC5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol
SMILESNCC1OC(COC[C@@H]2[C@H](O)[C@H](OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)O[C@@H]2CO)C(N)C(O)C1O
InChIInChI=1S/C25H50N6O13/c26-2-10-18(35)20(37)14(30)13(40-10)6-39-5-7-12(4-32)42-25(16(7)33)44-23-17(34)8(28)1-9(29)22(23)43-24-15(31)21(38)19(36)11(3-27)41-24/h7-25,32-38H,1-6,26-31H2/t7-,8?,9?,10?,11?,12+,13?,14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyPDKJKMXBISVQTK-XEKOUSGJSA-N
MW642.70 g/mol
LogP-8.61
Rot. Bonds11

About 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol

5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol (PubChem CID 16760579) has the molecular formula C25H50N6O13 and a molecular weight of 642.70 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol
PubChem CID16760579
Molecular FormulaC25H50N6O13
Molecular Weight642.70 g/mol
Exact Mass642.34
IUPAC Name5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol
SMILESNCC1OC(COC[C@@H]2[C@H](O)[C@H](OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)O[C@@H]2CO)C(N)C(O)C1O
InChIInChI=1S/C25H50N6O13/c26-2-10-18(35)20(37)14(30)13(40-10)6-39-5-7-12(4-32)42-25(16(7)33)44-23-17(34)8(28)1-9(29)22(23)43-24-15(31)21(38)19(36)11(3-27)41-24/h7-25,32-38H,1-6,26-31H2/t7-,8?,9?,10?,11?,12+,13?,14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyPDKJKMXBISVQTK-XEKOUSGJSA-N
XLogP-8.61
TPSA353.11 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 5-8.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,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 98106378
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,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 124762242
(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
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,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 24871322
(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,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,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 124858522
(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
(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;sulfuric acid
CID 71307091
(3S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S)-4,6-diamino-2-[(3R,4S)-4-[(2R,3R,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;sulfuric acid
CID 118855445
(6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(6R)-3,5-diamino-2,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70863978

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol?
The IUPAC name of 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol (CID 16760579) is 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol.
What is the SMILES notation for 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol?
The canonical SMILES for 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol is NCC1OC(COC[C@@H]2[C@H](O)[C@H](OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)O[C@@H]2CO)C(N)C(O)C1O.
What is the InChIKey of 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol?
The InChIKey is PDKJKMXBISVQTK-XEKOUSGJSA-N. The full InChI is InChI=1S/C25H50N6O13/c26-2-10-18(35)20(37)14(30)13(40-10)6-39-5-7-12(4-32)42-25(16(7)33)44-23-17(34)8(28)1-9(29)22(23)43-24-15(31)21(38)19(36)11(3-27)41-24/h7-25,32-38H,1-6,26-31H2/t7-,8?,9?,10?,11?,12+,13?,14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol?
5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol has a molecular weight of 642.70 g/mol, XLogP of -8.61, 11 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-6-[[(2S,3R,4S,5S)-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 16760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).