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

C23H47N5O12 — CID 77358948

IUPAC5-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
SMILESCCNCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
InChIInChI=1S/C23H47N5O12/c1-2-27-4-11-16(33)17(34)14(26)22(37-11)39-20-9(24)3-10(28-8(5-29)6-30)21(19(20)36)40-23-18(35)13(25)15(32)12(7-31)38-23/h8-23,27-36H,2-7,24-26H2,1H3
InChIKeyDRLGKMFYUKAJHP-UHFFFAOYSA-N
MW585.65 g/mol
LogP-7.69
Rot. Bonds12

About 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

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 (PubChem CID 77358948) has the molecular formula C23H47N5O12 and a molecular weight of 585.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID77358948
Molecular FormulaC23H47N5O12
Molecular Weight585.65 g/mol
Exact Mass585.32
IUPAC Name5-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
SMILESCCNCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
InChIInChI=1S/C23H47N5O12/c1-2-27-4-11-16(33)17(34)14(26)22(37-11)39-20-9(24)3-10(28-8(5-29)6-30)21(19(20)36)40-23-18(35)13(25)15(32)12(7-31)38-23/h8-23,27-36H,2-7,24-26H2,1H3
InChIKeyDRLGKMFYUKAJHP-UHFFFAOYSA-N
XLogP-7.69
TPSA300.88 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 5-7.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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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
(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
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,4S,6R)-4-amino-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-6-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 67890991
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25202222
4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 67818890
4-amino-2-[2,4-diamino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 58133579
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 42630793
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 90668417
(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
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol
CID 67806284
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 160821025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is DRLGKMFYUKAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N5O12/c1-2-27-4-11-16(33)17(34)14(26)22(37-11)39-20-9(24)3-10(28-8(5-29)6-30)21(19(20)36)40-23-18(35)13(25)15(32)12(7-31)38-23/h8-23,27-36H,2-7,24-26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 585.65 g/mol, XLogP of -7.69, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77358948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).