2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine

C23H47N7O10 — CID 157390559

IUPAC2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
SMILESNCC(O)CC[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIInChI=1S/C23H47N7O10/c24-5-9(32)2-1-8-3-10(26)20(40-21-11(30-23(28)29)4-12(33)13(6-25)37-21)18(36)19(8)39-22-17(35)15(27)16(34)14(7-31)38-22/h8-22,31-36H,1-7,24-27H2,(H4,28,29,30)/t8-,9?,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyIUZXCVWAJVCPHC-ZOUHOSPRSA-N
MW581.67 g/mol
LogP-6.59
Rot. Bonds11

About 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine

2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine (PubChem CID 157390559) has the molecular formula C23H47N7O10 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine.

Molecular Properties

Compound Name2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
PubChem CID157390559
Molecular FormulaC23H47N7O10
Molecular Weight581.67 g/mol
Exact Mass581.34
IUPAC Name2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
SMILESNCC(O)CC[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIInChI=1S/C23H47N7O10/c24-5-9(32)2-1-8-3-10(26)20(40-21-11(30-23(28)29)4-12(33)13(6-25)37-21)18(36)19(8)39-22-17(35)15(27)16(34)14(7-31)38-22/h8-22,31-36H,1-7,24-27H2,(H4,28,29,30)/t8-,9?,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyIUZXCVWAJVCPHC-ZOUHOSPRSA-N
XLogP-6.59
TPSA326.78 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 5-6.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine with MolForge

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Related Compounds

2-[(2R,3R,5S,6R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine
CID 67891877
(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 131839603
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 162206160
tris((2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol);sulfuric acid
CID 173044429
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 67891873
(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
(2R,3S,4S,5R,6R)-4-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,5-diol
CID 10766634

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?
The IUPAC name of 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine (CID 157390559) is 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine.
What is the SMILES notation for 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?
The canonical SMILES for 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine is NCC(O)CC[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?
The InChIKey is IUZXCVWAJVCPHC-ZOUHOSPRSA-N. The full InChI is InChI=1S/C23H47N7O10/c24-5-9(32)2-1-8-3-10(26)20(40-21-11(30-23(28)29)4-12(33)13(6-25)37-21)18(36)19(8)39-22-17(35)15(27)16(34)14(7-31)38-22/h8-22,31-36H,1-7,24-27H2,(H4,28,29,30)/t8-,9?,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine?
2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine has a molecular weight of 581.67 g/mol, XLogP of -6.59, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S,6R)-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(4-amino-3-hydroxybutyl)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-5-hydroxyoxan-3-yl]guanidine is sourced from PubChem (CID 157390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).