2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C11H28N2O8 — CID 87714012

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(CO)(CO)CO
InChIInChI=1S/C7H17NO5.C4H11NO3/c1-8-2-4(10)6(12)7(13)5(11)3-9;5-4(1-6,2-7)3-8/h4-13H,2-3H2,1H3;6-8H,1-3,5H2/t4-,5+,6+,7+;/m0./s1
InChIKeyHNKOUGAWGJCUDW-LJTMIZJLSA-N
MW316.35 g/mol
LogP-5.70
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 87714012) has the molecular formula C11H28N2O8 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID87714012
Molecular FormulaC11H28N2O8
Molecular Weight316.35 g/mol
Exact Mass316.18
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(CO)(CO)CO
InChIInChI=1S/C7H17NO5.C4H11NO3/c1-8-2-4(10)6(12)7(13)5(11)3-9;5-4(1-6,2-7)3-8/h4-13H,2-3H2,1H3;6-8H,1-3,5H2/t4-,5+,6+,7+;/m0./s1
InChIKeyHNKOUGAWGJCUDW-LJTMIZJLSA-N
XLogP-5.70
TPSA199.89 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.35
LogP ≤ 5-5.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
CID 173160651
(2R,3S,4R,5R)-4-methyl-6-(methylamino)hexane-1,2,3,5-tetrol
CID 159142928
(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol
CID 90956499
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
(2S,3R,4S,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104696

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 87714012) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is HNKOUGAWGJCUDW-LJTMIZJLSA-N. The full InChI is InChI=1S/C7H17NO5.C4H11NO3/c1-8-2-4(10)6(12)7(13)5(11)3-9;5-4(1-6,2-7)3-8/h4-13H,2-3H2,1H3;6-8H,1-3,5H2/t4-,5+,6+,7+;/m0./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 316.35 g/mol, XLogP of -5.70, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 87714012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).