(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde

C22H43N3O14 — CID 160500295

IUPAC(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde
SMILESC=O.CNC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O)C(NC)[C@H]3O)C(NC)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H41N3O13.CH2O/c1-22-10-15(30)17(8(5-26)33-19(10)32)36-21-12(24-3)16(31)18(9(6-27)35-21)37-20-11(23-2)14(29)13(28)7(4-25)34-20;1-2/h7-32H,4-6H2,1-3H3;1H2/t7?,8?,9?,10?,11?,12?,13-,14-,15-,16-,17-,18-,19-,20+,21+;/m1./s1
InChIKeyQRRSQLXXXQUWJA-DAXLFASGSA-N
MW573.59 g/mol
LogP-7.08
Rot. Bonds10

About (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde

(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde (PubChem CID 160500295) has the molecular formula C22H43N3O14 and a molecular weight of 573.59 g/mol. Its IUPAC name is (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde.

Molecular Properties

Compound Name(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde
PubChem CID160500295
Molecular FormulaC22H43N3O14
Molecular Weight573.59 g/mol
Exact Mass573.27
IUPAC Name(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde
SMILESC=O.CNC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O)C(NC)[C@H]3O)C(NC)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H41N3O13.CH2O/c1-22-10-15(30)17(8(5-26)33-19(10)32)36-21-12(24-3)16(31)18(9(6-27)35-21)37-20-11(23-2)14(29)13(28)7(4-25)34-20;1-2/h7-32H,4-6H2,1-3H3;1H2/t7?,8?,9?,10?,11?,12?,13-,14-,15-,16-,17-,18-,19-,20+,21+;/m1./s1
InChIKeyQRRSQLXXXQUWJA-DAXLFASGSA-N
XLogP-7.08
TPSA261.15 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 5-7.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163040497
N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91972062
N-[(2S,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 46936918
N-[(3S,4R,5S,6S)-5-[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 118719307
N-[(3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860553
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91855504
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861075
N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide
CID 138484515
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
acetaldehyde;ethane;(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methyl-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;methane
CID 162024708
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156615372

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde?
The IUPAC name of (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde (CID 160500295) is (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde.
What is the SMILES notation for (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde?
The canonical SMILES for (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde is C=O.CNC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O)C(NC)[C@H]3O)C(NC)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde?
The InChIKey is QRRSQLXXXQUWJA-DAXLFASGSA-N. The full InChI is InChI=1S/C21H41N3O13.CH2O/c1-22-10-15(30)17(8(5-26)33-19(10)32)36-21-12(24-3)16(31)18(9(6-27)35-21)37-20-11(23-2)14(29)13(28)7(4-25)34-20;1-2/h7-32H,4-6H2,1-3H3;1H2/t7?,8?,9?,10?,11?,12?,13-,14-,15-,16-,17-,18-,19-,20+,21+;/m1./s1.
What are the key properties of (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde?
(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde has a molecular weight of 573.59 g/mol, XLogP of -7.08, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(methylamino)oxane-3,4-diol;formaldehyde is sourced from PubChem (CID 160500295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).