(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol

C16H33N3O4 — CID 28961499

IUPAC(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1
InChIInChI=1S/C16H33N3O4/c1-18(2)6-7-19(3)15-13(23-14(11-20)16(15)21)10-17-12-4-8-22-9-5-12/h12-17,20-21H,4-11H2,1-3H3/t13-,14+,15+,16-/m1/s1
InChIKeyVUBUZIHLNKASCK-FXUDXRNXSA-N
MW331.46 g/mol
LogP-1.26
Rot. Bonds8

About (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol

(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (PubChem CID 28961499) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
PubChem CID28961499
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Name(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1
InChIInChI=1S/C16H33N3O4/c1-18(2)6-7-19(3)15-13(23-14(11-20)16(15)21)10-17-12-4-8-22-9-5-12/h12-17,20-21H,4-11H2,1-3H3/t13-,14+,15+,16-/m1/s1
InChIKeyVUBUZIHLNKASCK-FXUDXRNXSA-N
XLogP-1.26
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (CID 28961499) is (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.
What is the InChIKey of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The InChIKey is VUBUZIHLNKASCK-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-18(2)6-7-19(3)15-13(23-14(11-20)16(15)21)10-17-12-4-8-22-9-5-12/h12-17,20-21H,4-11H2,1-3H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol has a molecular weight of 331.46 g/mol, XLogP of -1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28961499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).