(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

C17H34N4O10 — CID 58283956

IUPAC(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
SMILESNCC1O[C@@H](OC2C(N)CC(N)[C@H](OC3OCC(O)[C@H](O)[C@H]3O)[C@H]2O)C(N)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H34N4O10/c18-2-7-10(24)11(25)8(21)16(29-7)30-14-4(19)1-5(20)15(13(14)27)31-17-12(26)9(23)6(22)3-28-17/h4-17,22-27H,1-3,18-21H2/t4?,5?,6?,7?,8?,9-,10-,11+,12+,13-,14?,15-,16-,17?/m0/s1
InChIKeyAMEQHVGTIOVADN-MVEJHJBESA-N
MW454.48 g/mol
LogP-6.65
Rot. Bonds5

About (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

(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 (PubChem CID 58283956) has the molecular formula C17H34N4O10 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58283956
Molecular FormulaC17H34N4O10
Molecular Weight454.48 g/mol
Exact Mass454.23
IUPAC Name(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
SMILESNCC1O[C@@H](OC2C(N)CC(N)[C@H](OC3OCC(O)[C@H](O)[C@H]3O)[C@H]2O)C(N)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H34N4O10/c18-2-7-10(24)11(25)8(21)16(29-7)30-14-4(19)1-5(20)15(13(14)27)31-17-12(26)9(23)6(22)3-28-17/h4-17,22-27H,1-3,18-21H2/t4?,5?,6?,7?,8?,9-,10-,11+,12+,13-,14?,15-,16-,17?/m0/s1
InChIKeyAMEQHVGTIOVADN-MVEJHJBESA-N
XLogP-6.65
TPSA262.38 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.48
LogP ≤ 5-6.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275
(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
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
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11297108
(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-[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
5-amino-6-[4,6-diamino-3-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;sulfuric acid
CID 3043884
(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,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC1O[C@@H](OC2C(N)CC(N)[C@H](OC3OCC(O)[C@H](O)[C@H]3O)[C@H]2O)C(N)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is AMEQHVGTIOVADN-MVEJHJBESA-N. The full InChI is InChI=1S/C17H34N4O10/c18-2-7-10(24)11(25)8(21)16(29-7)30-14-4(19)1-5(20)15(13(14)27)31-17-12(26)9(23)6(22)3-28-17/h4-17,22-27H,1-3,18-21H2/t4?,5?,6?,7?,8?,9-,10-,11+,12+,13-,14?,15-,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.48 g/mol, XLogP of -6.65, 5 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58283956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).