(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol

C8H16N2O3 — CID 143974316

IUPAC(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol
SMILESN[C@@H]1C=C[C@@H](CNCCO)O[C@@H]1O
InChIInChI=1S/C8H16N2O3/c9-7-2-1-6(13-8(7)12)5-10-3-4-11/h1-2,6-8,10-12H,3-5,9H2/t6-,7+,8-/m0/s1
InChIKeyJNVCWMZUBXNCDQ-RNJXMRFFSA-N
MW188.23 g/mol
LogP-1.83
Rot. Bonds4

About (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol

(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol (PubChem CID 143974316) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol.

Molecular Properties

Compound Name(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol
PubChem CID143974316
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol
SMILESN[C@@H]1C=C[C@@H](CNCCO)O[C@@H]1O
InChIInChI=1S/C8H16N2O3/c9-7-2-1-6(13-8(7)12)5-10-3-4-11/h1-2,6-8,10-12H,3-5,9H2/t6-,7+,8-/m0/s1
InChIKeyJNVCWMZUBXNCDQ-RNJXMRFFSA-N
XLogP-1.83
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-ol
CID 68199020
4-[[[(2S,3R,6S)-3-amino-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidin-4-ol
CID 68199046
(2S,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-ol
CID 70670068
2-[[(2S,6S)-2-methoxy-3-methyl-3,6-dihydro-2H-pyran-6-yl]methylamino]ethanol
CID 71248203
2-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methylamino]ethanol
CID 91058078
3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol
CID 91417768
1-amino-3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propan-2-ol
CID 143974301

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol?
The IUPAC name of (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol (CID 143974316) is (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol.
What is the SMILES notation for (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol?
The canonical SMILES for (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol is N[C@@H]1C=C[C@@H](CNCCO)O[C@@H]1O.
What is the InChIKey of (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol?
The InChIKey is JNVCWMZUBXNCDQ-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H16N2O3/c9-7-2-1-6(13-8(7)12)5-10-3-4-11/h1-2,6-8,10-12H,3-5,9H2/t6-,7+,8-/m0/s1.
What are the key properties of (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol?
(2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol has a molecular weight of 188.23 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-ol is sourced from PubChem (CID 143974316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).