2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

C24H46FN5O12 — CID 167566305

IUPAC2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
SMILESCC1C(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(F)C3N)C2O)OC(CN)C(O)C1O
InChIInChI=1S/C24H46FN5O12/c1-6-14(32)17(35)10(4-27)37-22(6)41-20-11(5-31)39-24(18(20)36)42-21-15(33)7(28)2-8(29)19(21)40-23-13(30)12(25)16(34)9(3-26)38-23/h6-24,31-36H,2-5,26-30H2,1H3
InChIKeyULDCNAOOZZAHDS-UHFFFAOYSA-N
MW615.65 g/mol
LogP-6.61
Rot. Bonds9

About 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (PubChem CID 167566305) has the molecular formula C24H46FN5O12 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
PubChem CID167566305
Molecular FormulaC24H46FN5O12
Molecular Weight615.65 g/mol
Exact Mass615.31
IUPAC Name2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
SMILESCC1C(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(F)C3N)C2O)OC(CN)C(O)C1O
InChIInChI=1S/C24H46FN5O12/c1-6-14(32)17(35)10(4-27)37-22(6)41-20-11(5-31)39-24(18(20)36)42-21-15(33)7(28)2-8(29)19(21)40-23-13(30)12(25)16(34)9(3-26)38-23/h6-24,31-36H,2-5,26-30H2,1H3
InChIKeyULDCNAOOZZAHDS-UHFFFAOYSA-N
XLogP-6.61
TPSA306.86 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 5-6.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol with MolForge

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Related Compounds

2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol;bis(2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(1-aminopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol)
CID 167566304
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768
(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124858522
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-methyloxane-3,4-diol
CID 102146448
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-methyloxane-3,4-diol
CID 102146460
(6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(6R)-3,5-diamino-2,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70863978
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 71307091

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?
The IUPAC name of 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (CID 167566305) is 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.
What is the SMILES notation for 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?
The canonical SMILES for 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is CC1C(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(F)C3N)C2O)OC(CN)C(O)C1O.
What is the InChIKey of 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?
The InChIKey is ULDCNAOOZZAHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46FN5O12/c1-6-14(32)17(35)10(4-27)37-22(6)41-20-11(5-31)39-24(18(20)36)42-21-15(33)7(28)2-8(29)19(21)40-23-13(30)12(25)16(34)9(3-26)38-23/h6-24,31-36H,2-5,26-30H2,1H3.
What are the key properties of 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?
2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol has a molecular weight of 615.65 g/mol, XLogP of -6.61, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is sourced from PubChem (CID 167566305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).