2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid

C26H49N3O13 — CID 20824874

IUPAC2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid
SMILESCC1OC(CO)C(COCC2OC(COCC(=O)O)C(COCC3OC(CO)C(C)C(O)C3N)C(O)C2N)C(O)C1N
InChIInChI=1S/C26H49N3O13/c1-11-15(3-30)41-18(22(28)24(11)34)8-38-6-14-17(7-39-10-20(32)33)42-19(23(29)26(14)36)9-37-5-13-16(4-31)40-12(2)21(27)25(13)35/h11-19,21-26,30-31,34-36H,3-10,27-29H2,1-2H3,(H,32,33)
InChIKeyUGRHFGCCQMTMHD-UHFFFAOYSA-N
MW611.69 g/mol
LogP-4.64
Rot. Bonds14

About 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid

2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid (PubChem CID 20824874) has the molecular formula C26H49N3O13 and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid
PubChem CID20824874
Molecular FormulaC26H49N3O13
Molecular Weight611.69 g/mol
Exact Mass611.33
IUPAC Name2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid
SMILESCC1OC(CO)C(COCC2OC(COCC(=O)O)C(COCC3OC(CO)C(C)C(O)C3N)C(O)C2N)C(O)C1N
InChIInChI=1S/C26H49N3O13/c1-11-15(3-30)41-18(22(28)24(11)34)8-38-6-14-17(7-39-10-20(32)33)42-19(23(29)26(14)36)9-37-5-13-16(4-31)40-12(2)21(27)25(13)35/h11-19,21-26,30-31,34-36H,3-10,27-29H2,1-2H3,(H,32,33)
InChIKeyUGRHFGCCQMTMHD-UHFFFAOYSA-N
XLogP-4.64
TPSA271.89 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 5-4.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid with MolForge

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Related Compounds

3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030
(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 89271415
(2S,4S,6R)-5-amino-2-(hydroxymethyl)-3,6-bis(methoxymethyl)oxan-4-ol
CID 59707793
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 59064316
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 122537280
3-amino-2-ethyl-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 58884401
1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
CID 70791633
(3R,4S,6S)-3-[[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59859190
2-(hydroxymethyl)-3,5,6-trimethyloxan-4-ol
CID 22983061
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
CID 59690878

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid (CID 20824874) is 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid is CC1OC(CO)C(COCC2OC(COCC(=O)O)C(COCC3OC(CO)C(C)C(O)C3N)C(O)C2N)C(O)C1N.
What is the InChIKey of 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid?
The InChIKey is UGRHFGCCQMTMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O13/c1-11-15(3-30)41-18(22(28)24(11)34)8-38-6-14-17(7-39-10-20(32)33)42-19(23(29)26(14)36)9-37-5-13-16(4-31)40-12(2)21(27)25(13)35/h11-19,21-26,30-31,34-36H,3-10,27-29H2,1-2H3,(H,32,33).
What are the key properties of 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid?
2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid has a molecular weight of 611.69 g/mol, XLogP of -4.64, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-3-[[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]methoxymethyl]-6-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-4-hydroxyoxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 20824874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).