2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol

C19H39N5O7 — CID 3050355

IUPAC2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)COC(OC2C(N)CC(N)C(OC3OC(C(C)N)CCC3N)C2O)C1O
InChIInChI=1S/C19H39N5O7/c1-7(20)12-4-3-8(21)18(29-12)30-16-9(22)5-10(23)17(15(16)27)31-19-14(26)13(24-2)11(25)6-28-19/h7-19,24-27H,3-6,20-23H2,1-2H3
InChIKeyJGGVZVHEMQUWFO-UHFFFAOYSA-N
MW449.55 g/mol
LogP-3.98
Rot. Bonds6

About 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol

2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol (PubChem CID 3050355) has the molecular formula C19H39N5O7 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
PubChem CID3050355
Molecular FormulaC19H39N5O7
Molecular Weight449.55 g/mol
Exact Mass449.28
IUPAC Name2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)COC(OC2C(N)CC(N)C(OC3OC(C(C)N)CCC3N)C2O)C1O
InChIInChI=1S/C19H39N5O7/c1-7(20)12-4-3-8(21)18(29-12)30-16-9(22)5-10(23)17(15(16)27)31-19-14(26)13(24-2)11(25)6-28-19/h7-19,24-27H,3-6,20-23H2,1-2H3
InChIKeyJGGVZVHEMQUWFO-UHFFFAOYSA-N
XLogP-3.98
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500449.55
LogP ≤ 5-3.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[(1S,2R,4S,6R)-4,6-diamino-3-[(2R,3S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 73348346
(2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 139025017
(5R)-2-[(4S,6R)-4,6-diamino-3-[(2R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 174007725
(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 162879962
(2R,3R,4R,5R)-2-[(1R,2S,3S,4S,6R)-4-amino-3-[(2S,3S,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163088705
acetic acid;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 169440916
(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
CID 10427849
(2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6R)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 174079433
(2S,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 12899628
(2R,3R,4R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 71308341
(3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 70816526
(2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 168793362

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol?
The IUPAC name of 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol (CID 3050355) is 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol is CNC1C(O)COC(OC2C(N)CC(N)C(OC3OC(C(C)N)CCC3N)C2O)C1O.
What is the InChIKey of 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol?
The InChIKey is JGGVZVHEMQUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O7/c1-7(20)12-4-3-8(21)18(29-12)30-16-9(22)5-10(23)17(15(16)27)31-19-14(26)13(24-2)11(25)6-28-19/h7-19,24-27H,3-6,20-23H2,1-2H3.
What are the key properties of 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol?
2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol has a molecular weight of 449.55 g/mol, XLogP of -3.98, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 3050355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).