3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol

C18H36N2O9 — CID 59069030

IUPAC3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
SMILESCOCC1OC(CO)C(COCC2OC(CO)C(COC)C(O)C2N)C(O)C1N
InChIInChI=1S/C18H36N2O9/c1-25-5-9-11(3-21)29-14(16(20)17(9)23)8-27-6-10-12(4-22)28-13(7-26-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3
InChIKeyKXKKNUYAJWTANU-UHFFFAOYSA-N
MW424.49 g/mol
LogP-3.58
Rot. Bonds10

About 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol

3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol (PubChem CID 59069030) has the molecular formula C18H36N2O9 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
PubChem CID59069030
Molecular FormulaC18H36N2O9
Molecular Weight424.49 g/mol
Exact Mass424.24
IUPAC Name3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
SMILESCOCC1OC(CO)C(COCC2OC(CO)C(COC)C(O)C2N)C(O)C1N
InChIInChI=1S/C18H36N2O9/c1-25-5-9-11(3-21)29-14(16(20)17(9)23)8-27-6-10-12(4-22)28-13(7-26-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3
InChIKeyKXKKNUYAJWTANU-UHFFFAOYSA-N
XLogP-3.58
TPSA179.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500424.49
LogP ≤ 5-3.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,6R)-5-amino-2-(hydroxymethyl)-3,6-bis(methoxymethyl)oxan-4-ol
CID 59707793
3-amino-2-ethyl-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 58884401
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 90899019
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122
(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
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 122542967
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
3-amino-5-ethyl-2-(methoxymethyl)-6-methyloxan-4-ol
CID 70840318
(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
(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
(4R,5S)-2-(hydroxymethyl)-6-(methoxymethyl)-4-methyloxane-3,5-diol
CID 90293180
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol?
The IUPAC name of 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol (CID 59069030) is 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol.
What is the SMILES notation for 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol?
The canonical SMILES for 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol is COCC1OC(CO)C(COCC2OC(CO)C(COC)C(O)C2N)C(O)C1N.
What is the InChIKey of 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol?
The InChIKey is KXKKNUYAJWTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O9/c1-25-5-9-11(3-21)29-14(16(20)17(9)23)8-27-6-10-12(4-22)28-13(7-26-2)15(19)18(10)24/h9-18,21-24H,3-8,19-20H2,1-2H3.
What are the key properties of 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol?
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol has a molecular weight of 424.49 g/mol, XLogP of -3.58, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol is sourced from PubChem (CID 59069030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).