(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol

C14H31N3O4 — CID 122629741

IUPAC(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol
SMILESC[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N(CCN)CCN)[C@@H]1O
InChIInChI=1S/C14H31N3O4/c1-9-11(18)10(17(7-5-15)8-6-16)12(19)13(20-9)21-14(2,3)4/h9-13,18-19H,5-8,15-16H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyZVLFEKRUJLPUHG-FHUSYTEZSA-N
MW305.42 g/mol
LogP-1.14
Rot. Bonds6

About (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol

(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol (PubChem CID 122629741) has the molecular formula C14H31N3O4 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol
PubChem CID122629741
Molecular FormulaC14H31N3O4
Molecular Weight305.42 g/mol
Exact Mass305.23
IUPAC Name(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol
SMILESC[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N(CCN)CCN)[C@@H]1O
InChIInChI=1S/C14H31N3O4/c1-9-11(18)10(17(7-5-15)8-6-16)12(19)13(20-9)21-14(2,3)4/h9-13,18-19H,5-8,15-16H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyZVLFEKRUJLPUHG-FHUSYTEZSA-N
XLogP-1.14
TPSA114.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine
CID 122629742
(2S,3S,4R,6R)-4-(dimethylamino)-2-ethoxy-6-methyloxane-3,5-diol
CID 134847409
bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 160598864
[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 175622893
4-(dimethylamino)-6-methyl-2-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 67952449
[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 160711349
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol
CID 90276853
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
2,4-dimethyl-6-[(2-methylpropan-2-yl)oxy]-4-tritiooxan-3-ol
CID 90222574
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol;methane
CID 158281712

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol (CID 122629741) is (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol is C[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N(CCN)CCN)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol?
The InChIKey is ZVLFEKRUJLPUHG-FHUSYTEZSA-N. The full InChI is InChI=1S/C14H31N3O4/c1-9-11(18)10(17(7-5-15)8-6-16)12(19)13(20-9)21-14(2,3)4/h9-13,18-19H,5-8,15-16H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol?
(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol has a molecular weight of 305.42 g/mol, XLogP of -1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol is sourced from PubChem (CID 122629741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).