(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol

C20H37N3O6 — CID 155179195

IUPAC(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESC[C@@H]1CO[C@H](O[C@H]2CC[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)C2)[C@H](O)C1
InChIInChI=1S/C20H37N3O6/c1-12-8-17(25)20(26-11-12)27-13-2-4-15(21)18(9-13)29-19-16(22)5-3-14(28-19)10-23-6-7-24/h3,12-13,15-20,23-25H,2,4-11,21-22H2,1H3/t12-,13-,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyHBKZZDHLNOQXMU-GLYLRCCYSA-N
MW415.53 g/mol
LogP-0.45
Rot. Bonds8

About (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol

(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (PubChem CID 155179195) has the molecular formula C20H37N3O6 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
PubChem CID155179195
Molecular FormulaC20H37N3O6
Molecular Weight415.53 g/mol
Exact Mass415.27
IUPAC Name(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESC[C@@H]1CO[C@H](O[C@H]2CC[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)C2)[C@H](O)C1
InChIInChI=1S/C20H37N3O6/c1-12-8-17(25)20(26-11-12)27-13-2-4-15(21)18(9-13)29-19-16(22)5-3-14(28-19)10-23-6-7-24/h3,12-13,15-20,23-25H,2,4-11,21-22H2,1H3/t12-,13-,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyHBKZZDHLNOQXMU-GLYLRCCYSA-N
XLogP-0.45
TPSA141.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The IUPAC name of (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (CID 155179195) is (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is C[C@@H]1CO[C@H](O[C@H]2CC[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)C2)[C@H](O)C1.
What is the InChIKey of (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The InChIKey is HBKZZDHLNOQXMU-GLYLRCCYSA-N. The full InChI is InChI=1S/C20H37N3O6/c1-12-8-17(25)20(26-11-12)27-13-2-4-15(21)18(9-13)29-19-16(22)5-3-14(28-19)10-23-6-7-24/h3,12-13,15-20,23-25H,2,4-11,21-22H2,1H3/t12-,13-,15-,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
(2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol has a molecular weight of 415.53 g/mol, XLogP of -0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-[(1S,3S,4S)-4-amino-3-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is sourced from PubChem (CID 155179195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).