(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

C21H45N5O11S — CID 53384928

IUPAC(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
SMILESCNC(C)[C@@H]1CC[C@@H](N)C(O[C@H]2C(N)C[C@@H](N)C(OC3OCC(C)(O)[C@@H](NC)[C@H]3O)[C@@H]2O)O1.O=S(=O)(O)O
InChIInChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)/t9?,10-,11?,12-,13+,14-,15-,16+,17?,18+,19?,20?,21?;/m1./s1
InChIKeyNWQISSNHRDDWRM-DKCGYYHQSA-N
MW575.68 g/mol
LogP-3.98
Rot. Bonds7

About (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid (PubChem CID 53384928) has the molecular formula C21H45N5O11S and a molecular weight of 575.68 g/mol. Its IUPAC name is (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid.

Molecular Properties

Compound Name(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
PubChem CID53384928
Molecular FormulaC21H45N5O11S
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
SMILESCNC(C)[C@@H]1CC[C@@H](N)C(O[C@H]2C(N)C[C@@H](N)C(OC3OCC(C)(O)[C@@H](NC)[C@H]3O)[C@@H]2O)O1.O=S(=O)(O)O
InChIInChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)/t9?,10-,11?,12-,13+,14-,15-,16+,17?,18+,19?,20?,21?;/m1./s1
InChIKeyNWQISSNHRDDWRM-DKCGYYHQSA-N
XLogP-3.98
TPSA274.33 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 5-3.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?
The IUPAC name of (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid (CID 53384928) is (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid.
What is the SMILES notation for (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?
The canonical SMILES for (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid is CNC(C)[C@@H]1CC[C@@H](N)C(O[C@H]2C(N)C[C@@H](N)C(OC3OCC(C)(O)[C@@H](NC)[C@H]3O)[C@@H]2O)O1.O=S(=O)(O)O.
What is the InChIKey of (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?
The InChIKey is NWQISSNHRDDWRM-DKCGYYHQSA-N. The full InChI is InChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)/t9?,10-,11?,12-,13+,14-,15-,16+,17?,18+,19?,20?,21?;/m1./s1.
What are the key properties of (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid?
(3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid has a molecular weight of 575.68 g/mol, XLogP of -3.98, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-[(2R,3S,6R)-4,6-diamino-3-[(3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid is sourced from PubChem (CID 53384928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).