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

C23H45N5O12 — CID 23777576

IUPAC5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESNCC1OC(OC2C(N)CC(N)C(O)C2O[C@@H]2OC[C@H](COCC3OCC(O)C(O)C3N)[C@@H]2O)C(N)C(O)C1O
InChIInChI=1S/C23H45N5O12/c24-2-11-18(33)19(34)14(28)22(38-11)39-20-9(26)1-8(25)16(31)21(20)40-23-15(30)7(4-37-23)3-35-6-12-13(27)17(32)10(29)5-36-12/h7-23,29-34H,1-6,24-28H2/t7-,8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1
InChIKeyYMPXSLQTYRYZTE-NLCKFRDNSA-N
MW583.64 g/mol
LogP-7.29
Rot. Bonds9

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

5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 23777576) has the molecular formula C23H45N5O12 and a molecular weight of 583.64 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID23777576
Molecular FormulaC23H45N5O12
Molecular Weight583.64 g/mol
Exact Mass583.31
IUPAC Name5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESNCC1OC(OC2C(N)CC(N)C(O)C2O[C@@H]2OC[C@H](COCC3OCC(O)C(O)C3N)[C@@H]2O)C(N)C(O)C1O
InChIInChI=1S/C23H45N5O12/c24-2-11-18(33)19(34)14(28)22(38-11)39-20-9(26)1-8(25)16(31)21(20)40-23-15(30)7(4-37-23)3-35-6-12-13(27)17(32)10(29)5-36-12/h7-23,29-34H,1-6,24-28H2/t7-,8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1
InChIKeyYMPXSLQTYRYZTE-NLCKFRDNSA-N
XLogP-7.29
TPSA306.86 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 5-7.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

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

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Related Compounds

(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
(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
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
(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-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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The IUPAC name of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 23777576) is 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.
What is the SMILES notation for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The canonical SMILES for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is NCC1OC(OC2C(N)CC(N)C(O)C2O[C@@H]2OC[C@H](COCC3OCC(O)C(O)C3N)[C@@H]2O)C(N)C(O)C1O.
What is the InChIKey of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is YMPXSLQTYRYZTE-NLCKFRDNSA-N. The full InChI is InChI=1S/C23H45N5O12/c24-2-11-18(33)19(34)14(28)22(38-11)39-20-9(26)1-8(25)16(31)21(20)40-23-15(30)7(4-37-23)3-35-6-12-13(27)17(32)10(29)5-36-12/h7-23,29-34H,1-6,24-28H2/t7-,8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1.
What are the key properties of 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 583.64 g/mol, XLogP of -7.29, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxyoxan-2-yl)methoxymethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 23777576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).