(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol

C22H44N6O12 — CID 70901520

IUPAC(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
SMILESNCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2OC[C@H](OC3O[C@@H](CN)C(O)C(O)[C@H]3N)[C@@H]2O)C(N)C(O)[C@@H]1O
InChIInChI=1S/C22H44N6O12/c23-2-7-13(30)16(33)10(27)20(36-7)38-9-4-35-22(15(9)32)40-19-12(29)5(25)1-6(26)18(19)39-21-11(28)17(34)14(31)8(3-24)37-21/h5-22,29-34H,1-4,23-28H2/t5-,6?,7+,8?,9+,10-,11?,12?,13?,14-,15+,16?,17?,18-,19?,20?,21-,22+/m1/s1
InChIKeyRXKXUOJMSHBOKK-IQAPLJEGSA-N
MW584.62 g/mol
LogP-8.26
Rot. Bonds8

About (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol

(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 70901520) has the molecular formula C22H44N6O12 and a molecular weight of 584.62 g/mol. Its IUPAC name is (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
PubChem CID70901520
Molecular FormulaC22H44N6O12
Molecular Weight584.62 g/mol
Exact Mass584.30
IUPAC Name(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
SMILESNCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2OC[C@H](OC3O[C@@H](CN)C(O)C(O)[C@H]3N)[C@@H]2O)C(N)C(O)[C@@H]1O
InChIInChI=1S/C22H44N6O12/c23-2-7-13(30)16(33)10(27)20(36-7)38-9-4-35-22(15(9)32)40-19-12(29)5(25)1-6(26)18(19)39-21-11(28)17(34)14(31)8(3-24)37-21/h5-22,29-34H,1-4,23-28H2/t5-,6?,7+,8?,9+,10-,11?,12?,13?,14-,15+,16?,17?,18-,19?,20?,21-,22+/m1/s1
InChIKeyRXKXUOJMSHBOKK-IQAPLJEGSA-N
XLogP-8.26
TPSA332.88 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 5-8.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol with MolForge

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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
(3R,4S)-2-[(1S,2S)-4,6-diamino-3-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 58283956
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyldisulfanyl]methyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11182473
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(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,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,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,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
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol (CID 70901520) is (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol is NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)C2O[C@@H]2OC[C@H](OC3O[C@@H](CN)C(O)C(O)[C@H]3N)[C@@H]2O)C(N)C(O)[C@@H]1O.
What is the InChIKey of (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is RXKXUOJMSHBOKK-IQAPLJEGSA-N. The full InChI is InChI=1S/C22H44N6O12/c23-2-7-13(30)16(33)10(27)20(36-7)38-9-4-35-22(15(9)32)40-19-12(29)5(25)1-6(26)18(19)39-21-11(28)17(34)14(31)8(3-24)37-21/h5-22,29-34H,1-4,23-28H2/t5-,6?,7+,8?,9+,10-,11?,12?,13?,14-,15+,16?,17?,18-,19?,20?,21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
(2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 584.62 g/mol, XLogP of -8.26, 8 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-2-(aminomethyl)-6-[(3S,4S,5S)-5-[(2R,5R)-3,5-diamino-2-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 70901520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).