(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide

C29H44BrN3O14S2 — CID 161472907

IUPAC(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O.[H]/N=C(\N)SC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H21NO7S.C14H22N2O7S.BrH/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19;1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(24-14(15)16)12(6)22-9(4)19;/h8,12-15H,6-7H2,1-4H3;6,10-13H,5H2,1-4H3,(H3,15,16);1H
InChIKeyABHBNFUZZSEGCO-UHFFFAOYSA-N
MW802.72 g/mol
LogP2.01
Rot. Bonds11

About (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide

(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide (PubChem CID 161472907) has the molecular formula C29H44BrN3O14S2 and a molecular weight of 802.72 g/mol. Its IUPAC name is (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide.

Molecular Properties

Compound Name(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide
PubChem CID161472907
Molecular FormulaC29H44BrN3O14S2
Molecular Weight802.72 g/mol
Exact Mass801.14
IUPAC Name(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O.[H]/N=C(\N)SC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H21NO7S.C14H22N2O7S.BrH/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19;1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(24-14(15)16)12(6)22-9(4)19;/h8,12-15H,6-7H2,1-4H3;6,10-13H,5H2,1-4H3,(H3,15,16);1H
InChIKeyABHBNFUZZSEGCO-UHFFFAOYSA-N
XLogP2.01
TPSA249.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide?
The IUPAC name of (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide (CID 161472907) is (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide.
What is the SMILES notation for (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide?
The canonical SMILES for (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide is Br.CC(=O)OCC1OC(SCC#N)C(OC(C)=O)C(C)C1OC(C)=O.[H]/N=C(\N)SC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide?
The InChIKey is ABHBNFUZZSEGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7S.C14H22N2O7S.BrH/c1-8-13(21-10(3)18)12(7-20-9(2)17)23-15(24-6-5-16)14(8)22-11(4)19;1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(24-14(15)16)12(6)22-9(4)19;/h8,12-15H,6-7H2,1-4H3;6,10-13H,5H2,1-4H3,(H3,15,16);1H.
What are the key properties of (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide?
(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide has a molecular weight of 802.72 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide is sourced from PubChem (CID 161472907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).