(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol

C20H38N4O8 — CID 21340937

IUPAC(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C)Cc1cnc(CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)cn1
InChIInChI=1S/C20H38N4O8/c1-11(25)17(29)19(31)15(27)9-23(3)7-13-5-22-14(6-21-13)8-24(4)10-16(28)20(32)18(30)12(2)26/h5-6,11-12,15-20,25-32H,7-10H2,1-4H3/t11-,12-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKeyWKIHAQGYZJSHCO-PGPDKEAISA-N
MW462.54 g/mol
LogP-3.73
Rot. Bonds14

About (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol

(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol (PubChem CID 21340937) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol
PubChem CID21340937
Molecular FormulaC20H38N4O8
Molecular Weight462.54 g/mol
Exact Mass462.27
IUPAC Name(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C)Cc1cnc(CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)cn1
InChIInChI=1S/C20H38N4O8/c1-11(25)17(29)19(31)15(27)9-23(3)7-13-5-22-14(6-21-13)8-24(4)10-16(28)20(32)18(30)12(2)26/h5-6,11-12,15-20,25-32H,7-10H2,1-4H3/t11-,12-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKeyWKIHAQGYZJSHCO-PGPDKEAISA-N
XLogP-3.73
TPSA194.10 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.54
LogP ≤ 5-3.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol (CID 21340937) is (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol is C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C)Cc1cnc(CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)cn1.
What is the InChIKey of (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol?
The InChIKey is WKIHAQGYZJSHCO-PGPDKEAISA-N. The full InChI is InChI=1S/C20H38N4O8/c1-11(25)17(29)19(31)15(27)9-23(3)7-13-5-22-14(6-21-13)8-24(4)10-16(28)20(32)18(30)12(2)26/h5-6,11-12,15-20,25-32H,7-10H2,1-4H3/t11-,12-,15+,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol?
(2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol has a molecular weight of 462.54 g/mol, XLogP of -3.73, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-1-[methyl-[[5-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]amino]methyl]pyrazin-2-yl]methyl]amino]hexane-2,3,4,5-tetrol is sourced from PubChem (CID 21340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).