2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol

C24H48N4O13 — CID 91498099

IUPAC2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol
SMILESNCC(O)CNC1CC(N)C(C2OC(CNCC(O)CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)CC1O
InChIInChI=1S/C24H48N4O13/c25-3-9(31)5-28-12-1-11(26)17(19(36)22(12)41-24-14(34)2-13(33)16(8-30)40-24)23-21(38)20(37)18(35)15(39-23)6-27-4-10(32)7-29/h9-24,27-38H,1-8,25-26H2
InChIKeyLYSZDIPGGVMXKX-UHFFFAOYSA-N
MW600.66 g/mol
LogP-8.02
Rot. Bonds13

About 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol

2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol (PubChem CID 91498099) has the molecular formula C24H48N4O13 and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol
PubChem CID91498099
Molecular FormulaC24H48N4O13
Molecular Weight600.66 g/mol
Exact Mass600.32
IUPAC Name2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol
SMILESNCC(O)CNC1CC(N)C(C2OC(CNCC(O)CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)CC1O
InChIInChI=1S/C24H48N4O13/c25-3-9(31)5-28-12-1-11(26)17(19(36)22(12)41-24-14(34)2-13(33)16(8-30)40-24)23-21(38)20(37)18(35)15(39-23)6-27-4-10(32)7-29/h9-24,27-38H,1-8,25-26H2
InChIKeyLYSZDIPGGVMXKX-UHFFFAOYSA-N
XLogP-8.02
TPSA306.09 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 5-8.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Analyze 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol with MolForge

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Related Compounds

2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol
CID 91215993
5-amino-6-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-2-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4-diol
CID 91125195
4-amino-2-[4-amino-3-[3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91493593
4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91079602
4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 90708936
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 67891859
3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 91473116
2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine
CID 91379539
4-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 91275079
2-[4-amino-3-[3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxy-4-methyloxan-2-yl]-6-(1,3-dihydroxypropan-2-ylamino)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91190328
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol?
The IUPAC name of 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol (CID 91498099) is 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol is NCC(O)CNC1CC(N)C(C2OC(CNCC(O)CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)CC1O.
What is the InChIKey of 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol?
The InChIKey is LYSZDIPGGVMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O13/c25-3-9(31)5-28-12-1-11(26)17(19(36)22(12)41-24-14(34)2-13(33)16(8-30)40-24)23-21(38)20(37)18(35)15(39-23)6-27-4-10(32)7-29/h9-24,27-38H,1-8,25-26H2.
What are the key properties of 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol?
2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol has a molecular weight of 600.66 g/mol, XLogP of -8.02, 13 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[(3-amino-2-hydroxypropyl)amino]-3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-6-[(2,3-dihydroxypropylamino)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 91498099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).