4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C18H37N5O8 — CID 123927656

IUPAC4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNCC1OC(OC2CC(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(N)CC1O
InChIInChI=1S/C18H37N5O8/c19-4-12-9(25)2-8(22)17(30-12)28-10-3-11(7(21)1-6(10)20)29-18-16(27)14(23)15(26)13(5-24)31-18/h6-18,24-27H,1-5,19-23H2
InChIKeyVULLKEWZKUEERR-UHFFFAOYSA-N
MW451.52 g/mol
LogP-5.27
Rot. Bonds6

About 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 123927656) has the molecular formula C18H37N5O8 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID123927656
Molecular FormulaC18H37N5O8
Molecular Weight451.52 g/mol
Exact Mass451.26
IUPAC Name4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNCC1OC(OC2CC(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(N)CC1O
InChIInChI=1S/C18H37N5O8/c19-4-12-9(25)2-8(22)17(30-12)28-10-3-11(7(21)1-6(10)20)29-18-16(27)14(23)15(26)13(5-24)31-18/h6-18,24-27H,1-5,19-23H2
InChIKeyVULLKEWZKUEERR-UHFFFAOYSA-N
XLogP-5.27
TPSA247.94 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500451.52
LogP ≤ 5-5.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 131839603
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10096224
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10528315
tris((2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol);sulfuric acid
CID 173044429
(2R,3S,4S,5R,6R)-4-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,5-diol
CID 10766634
(2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 101229113
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 11017303
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 11642921
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 155524632
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 123927656) is 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCC1OC(OC2CC(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(N)CC1O.
What is the InChIKey of 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is VULLKEWZKUEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O8/c19-4-12-9(25)2-8(22)17(30-12)28-10-3-11(7(21)1-6(10)20)29-18-16(27)14(23)15(26)13(5-24)31-18/h6-18,24-27H,1-5,19-23H2.
What are the key properties of 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 451.52 g/mol, XLogP of -5.27, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2,4-diamino-5-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 123927656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).