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

C26H53N5O10 — CID 91190328

IUPAC2-[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
SMILESCC1C(N)C(C2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)CC3O)C2C)OC(CNCC(N)CO)C1O
InChIInChI=1S/C26H53N5O10/c1-11-21(25-22(29)12(2)23(38)19(39-25)6-30-5-13(27)7-32)15(28)3-16(31-14(8-33)9-34)24(11)41-26-18(37)4-17(36)20(10-35)40-26/h11-26,30-38H,3-10,27-29H2,1-2H3
InChIKeyDLTBAWXQRHQTBH-UHFFFAOYSA-N
MW595.74 g/mol
LogP-5.50
Rot. Bonds13

About 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

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 (PubChem CID 91190328) has the molecular formula C26H53N5O10 and a molecular weight of 595.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91190328
Molecular FormulaC26H53N5O10
Molecular Weight595.74 g/mol
Exact Mass595.38
IUPAC Name2-[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
SMILESCC1C(N)C(C2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)CC3O)C2C)OC(CNCC(N)CO)C1O
InChIInChI=1S/C26H53N5O10/c1-11-21(25-22(29)12(2)23(38)19(39-25)6-30-5-13(27)7-32)15(28)3-16(31-14(8-33)9-34)24(11)41-26-18(37)4-17(36)20(10-35)40-26/h11-26,30-38H,3-10,27-29H2,1-2H3
InChIKeyDLTBAWXQRHQTBH-UHFFFAOYSA-N
XLogP-5.50
TPSA271.42 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 5-5.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[4-amino-3-[3-amino-6-(ethylaminomethyl)-5-hydroxyoxan-2-yl]-6-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91405406
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
5-amino-6-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-2-(ethylaminomethyl)oxane-3,4-diol
CID 77358948
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
2-[6-amino-3-(6-ethyl-5-hydroxy-3-methyloxan-2-yl)-2-hydroxy-4-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 91017767
(3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one
CID 160903885
2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
CID 162140258
(3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
CID 159526491
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
2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 157343459
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(N)C(C2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)CC3O)C2C)OC(CNCC(N)CO)C1O.
What is the InChIKey of 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?
The InChIKey is DLTBAWXQRHQTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N5O10/c1-11-21(25-22(29)12(2)23(38)19(39-25)6-30-5-13(27)7-32)15(28)3-16(31-14(8-33)9-34)24(11)41-26-18(37)4-17(36)20(10-35)40-26/h11-26,30-38H,3-10,27-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 595.74 g/mol, XLogP of -5.50, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91190328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).