(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C8H16N2O3 — CID 171720870

IUPAC(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESNC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)CCN21
InChIInChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8+/m1/s1
InChIKeyRTYGUSZVNGAYPW-UOLFYFMNSA-N
MW188.23 g/mol
LogP-2.52
Rot. Bonds1

About (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 171720870) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID171720870
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESNC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)CCN21
InChIInChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8+/m1/s1
InChIKeyRTYGUSZVNGAYPW-UOLFYFMNSA-N
XLogP-2.52
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 14164816
3-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 130149283
N-[[(1R,2R,3R,7S,8R)-1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
CID 91864564
(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 10774503
(1R,2R,3S,7S,8R)-1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 14863933
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 59125271
N-[3-[[(1S,2R,3R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]methoxy]propyl]acetamide
CID 10946588
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 171720870) is (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is NC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)CCN21.
What is the InChIKey of (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is RTYGUSZVNGAYPW-UOLFYFMNSA-N. The full InChI is InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8+/m1/s1.
What are the key properties of (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 188.23 g/mol, XLogP of -2.52, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 171720870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).