(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol

C9H21NO3 — CID 89221609

IUPAC(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol
SMILESCC[C@@H](C)[C@@H](O)[C@H](O)[C@@H](O)CNC
InChIInChI=1S/C9H21NO3/c1-4-6(2)8(12)9(13)7(11)5-10-3/h6-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyOCDYUHKCOQYQIG-BZNPZCIMSA-N
MW191.27 g/mol
LogP-0.67
Rot. Bonds6

About (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol

(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol (PubChem CID 89221609) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol
PubChem CID89221609
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol
SMILESCC[C@@H](C)[C@@H](O)[C@H](O)[C@@H](O)CNC
InChIInChI=1S/C9H21NO3/c1-4-6(2)8(12)9(13)7(11)5-10-3/h6-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyOCDYUHKCOQYQIG-BZNPZCIMSA-N
XLogP-0.67
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol?
The IUPAC name of (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol (CID 89221609) is (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol?
The canonical SMILES for (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol is CC[C@@H](C)[C@@H](O)[C@H](O)[C@@H](O)CNC.
What is the InChIKey of (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol?
The InChIKey is OCDYUHKCOQYQIG-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H21NO3/c1-4-6(2)8(12)9(13)7(11)5-10-3/h6-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol?
(2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol has a molecular weight of 191.27 g/mol, XLogP of -0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-methyl-1-(methylamino)heptane-2,3,4-triol is sourced from PubChem (CID 89221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).