(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol

C15H29N3O10 — CID 171125513

IUPAC(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol
SMILESCN[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H29N3O10/c1-18-6-9(22)12-11(8(21)5(17)13(24)26-12)27-14(6)28-15-10(23)7(20)4(16)3(2-19)25-15/h3-15,18-24H,2,16-17H2,1H3/t3-,4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyJAOLPQVDPYVQSP-IYYJFYCASA-N
MW411.41 g/mol
LogP-6.15
Rot. Bonds4

About (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol

(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol (PubChem CID 171125513) has the molecular formula C15H29N3O10 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol.

Molecular Properties

Compound Name(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol
PubChem CID171125513
Molecular FormulaC15H29N3O10
Molecular Weight411.41 g/mol
Exact Mass411.19
IUPAC Name(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol
SMILESCN[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H29N3O10/c1-18-6-9(22)12-11(8(21)5(17)13(24)26-12)27-14(6)28-15-10(23)7(20)4(16)3(2-19)25-15/h3-15,18-24H,2,16-17H2,1H3/t3-,4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyJAOLPQVDPYVQSP-IYYJFYCASA-N
XLogP-6.15
TPSA222.37 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.41
LogP ≤ 5-6.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol?
The IUPAC name of (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol (CID 171125513) is (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol.
What is the SMILES notation for (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol?
The canonical SMILES for (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol is CN[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]2[C@@H]1O.
What is the InChIKey of (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol?
The InChIKey is JAOLPQVDPYVQSP-IYYJFYCASA-N. The full InChI is InChI=1S/C15H29N3O10/c1-18-6-9(22)12-11(8(21)5(17)13(24)26-12)27-14(6)28-15-10(23)7(20)4(16)3(2-19)25-15/h3-15,18-24H,2,16-17H2,1H3/t3-,4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol?
(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol has a molecular weight of 411.41 g/mol, XLogP of -6.15, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol is sourced from PubChem (CID 171125513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).