2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol

C26H51N5O10 — CID 76806512

IUPAC2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol
SMILESNCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(CCCO)CC(N)C3OC3OC(CN)CCC3N)C2O)O1
InChIInChI=1S/C26H51N5O10/c27-9-13-3-5-15(29)24(36-13)39-21-17(31)8-12(2-1-7-32)19(34)23(21)41-26-20(35)22(18(11-33)38-26)40-25-16(30)6-4-14(10-28)37-25/h12-26,32-35H,1-11,27-31H2
InChIKeyOTESPXZMICRJLG-UHFFFAOYSA-N
MW593.72 g/mol
LogP-3.72
Rot. Bonds12

About 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol

2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 76806512) has the molecular formula C26H51N5O10 and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol
PubChem CID76806512
Molecular FormulaC26H51N5O10
Molecular Weight593.72 g/mol
Exact Mass593.36
IUPAC Name2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol
SMILESNCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(CCCO)CC(N)C3OC3OC(CN)CCC3N)C2O)O1
InChIInChI=1S/C26H51N5O10/c27-9-13-3-5-15(29)24(36-13)39-21-17(31)8-12(2-1-7-32)19(34)23(21)41-26-20(35)22(18(11-33)38-26)40-25-16(30)6-4-14(10-28)37-25/h12-26,32-35H,1-11,27-31H2
InChIKeyOTESPXZMICRJLG-UHFFFAOYSA-N
XLogP-3.72
TPSA266.40 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 5-3.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 162850276
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 158471312
(2R,3R,4S,5R,6S)-2-amino-5-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164843924
(2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol
CID 175825400
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]acetamide
CID 70670073
(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 168793358
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 56839815
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(1,3-dihydroxypropan-2-ylamino)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 70856379
3-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
CID 58503254
N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
CID 76806511
(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-2-amino-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164844006
2-amino-N-[5-amino-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxypropanamide
CID 90842168

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol (CID 76806512) is 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol is NCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(CCCO)CC(N)C3OC3OC(CN)CCC3N)C2O)O1.
What is the InChIKey of 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OTESPXZMICRJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N5O10/c27-9-13-3-5-15(29)24(36-13)39-21-17(31)8-12(2-1-7-32)19(34)23(21)41-26-20(35)22(18(11-33)38-26)40-25-16(30)6-4-14(10-28)37-25/h12-26,32-35H,1-11,27-31H2.
What are the key properties of 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol?
2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 593.72 g/mol, XLogP of -3.72, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 76806512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).