(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol

C13H27N3O5 — CID 10881296

IUPAC(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol
SMILESCN1CCN(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)CC1
InChIInChI=1S/C13H27N3O5/c1-15-2-4-16(5-3-15)6-7-20-13-10(14)12(19)11(18)9(8-17)21-13/h9-13,17-19H,2-8,14H2,1H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyRYLQITNQMJURQJ-SYLRKERUSA-N
MW305.38 g/mol
LogP-2.98
Rot. Bonds5

About (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol (PubChem CID 10881296) has the molecular formula C13H27N3O5 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol
PubChem CID10881296
Molecular FormulaC13H27N3O5
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol
SMILESCN1CCN(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)CC1
InChIInChI=1S/C13H27N3O5/c1-15-2-4-16(5-3-15)6-7-20-13-10(14)12(19)11(18)9(8-17)21-13/h9-13,17-19H,2-8,14H2,1H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyRYLQITNQMJURQJ-SYLRKERUSA-N
XLogP-2.98
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-2.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-6-butoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 10879084
2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91606961
(2R,3S,4S,5S,6R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 54346230
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 13135344
6-[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 163093840
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-pentoxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 175295521
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
(1R,2R,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxycyclohexane-1,2,3,5-tetrol
CID 10476643
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(1R,2R,3S,4S,5S,6R)-5-amino-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
CID 101491035
(3S,4R,6R)-5-amino-2-ethyl-6-propoxyoxane-3,4-diol
CID 71155338
(2R,3R,4R,5R,6R)-5-amino-6-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 101011057

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol (CID 10881296) is (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol is CN1CCN(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)CC1.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol?
The InChIKey is RYLQITNQMJURQJ-SYLRKERUSA-N. The full InChI is InChI=1S/C13H27N3O5/c1-15-2-4-16(5-3-15)6-7-20-13-10(14)12(19)11(18)9(8-17)21-13/h9-13,17-19H,2-8,14H2,1H3/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol has a molecular weight of 305.38 g/mol, XLogP of -2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol is sourced from PubChem (CID 10881296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).