Melarsoprol

Name: Melarsoprol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₅AsN₆OS₂ — CID 10311

💊View drug profile → melarsoprol

Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

IUPAC[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol

SMILESNc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1

InChIInChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)

InChIKeyJCYZMTMYPZHVBF-UHFFFAOYSA-N

MW398.35 g/mol

LogP0.32

Rot. Bonds4

About Melarsoprol

Melarsoprol (PubChem CID 10311) has the molecular formula C₁₂H₁₅AsN₆OS₂ and a molecular weight of 398.35 g/mol. Its IUPAC name is [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol.

Molecular Properties

Compound Name	Melarsoprol
PubChem CID	10311
Molecular Formula	C₁₂H₁₅AsN₆OS₂
Molecular Weight	398.35 g/mol
Exact Mass	398.00
IUPAC Name	[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
SMILES	Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChI	InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
InChIKey	JCYZMTMYPZHVBF-UHFFFAOYSA-N
XLogP	0.32
TPSA	122.97 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.35
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Melarsoprol?

The IUPAC name of Melarsoprol (CID 10311) is [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol.

What is the SMILES notation for Melarsoprol?

The canonical SMILES for Melarsoprol is Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1.

What is the InChIKey of Melarsoprol?

The InChIKey is JCYZMTMYPZHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19).

What are the key properties of Melarsoprol?

Melarsoprol has a molecular weight of 398.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Melarsoprol is sourced from PubChem (CID 10311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: M · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 10311 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 3336 — approved-drug record (CC BY-SA 4.0)

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