(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol

C16H33N3O8 — CID 22091063

IUPAC(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC(N(CCNCCN)C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)19(6-5-18-4-3-17)16-14(25)12(23)10(21)8(2)27-16/h7-16,18,20-25H,3-6,17H2,1-2H3/t7-,8-,9+,10+,11+,12+,13-,14-,15?,16?/m1/s1
InChIKeyLIOWUJXJUUDBFZ-PHNCZTKASA-N
MW395.45 g/mol
LogP-4.51
Rot. Bonds7

About (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol

(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol (PubChem CID 22091063) has the molecular formula C16H33N3O8 and a molecular weight of 395.45 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol
PubChem CID22091063
Molecular FormulaC16H33N3O8
Molecular Weight395.45 g/mol
Exact Mass395.23
IUPAC Name(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC(N(CCNCCN)C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)19(6-5-18-4-3-17)16-14(25)12(23)10(21)8(2)27-16/h7-16,18,20-25H,3-6,17H2,1-2H3/t7-,8-,9+,10+,11+,12+,13-,14-,15?,16?/m1/s1
InChIKeyLIOWUJXJUUDBFZ-PHNCZTKASA-N
XLogP-4.51
TPSA181.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500395.45
LogP ≤ 5-4.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
CID 22091066
(3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140502508
(2R,3S,4S,5R,6R)-2-(2-aminoethylamino)-6-methyloxane-3,4,5-triol
CID 7566717
(2S,3R,4S,5S,6R)-2-(2-aminoethylamino)-6-methyloxane-3,4,5-triol
CID 18641174
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine;bis(N',N'-dimethylpropane-1,3-diamine);ethane-1,2-diamine
CID 157170431
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
N'-[2-[2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethylamino]ethyl]ethane-1,2-diamine
CID 67692079
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;2-methylprop-1-ene
CID 88832699
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N,N,N',N'-tetraethylethane-1,2-diamine
CID 87350577

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol (CID 22091063) is (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol is C[C@H]1OC(N(CCNCCN)C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol?
The InChIKey is LIOWUJXJUUDBFZ-PHNCZTKASA-N. The full InChI is InChI=1S/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)19(6-5-18-4-3-17)16-14(25)12(23)10(21)8(2)27-16/h7-16,18,20-25H,3-6,17H2,1-2H3/t7-,8-,9+,10+,11+,12+,13-,14-,15?,16?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol?
(3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol has a molecular weight of 395.45 g/mol, XLogP of -4.51, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 22091063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).